Bibliography

This document lists all the bibliographical references mentioned in the ABINIT documentation, with link(s) to the Web pages where such references are mentioned, as well as to the bibtex formatted reference. The full bibtex file is available here.

Abragam1961

Anatole Abragam
The principles of nuclear magnetism
Oxford university press (1961)

bibtex

@book{Abragam1961,
    author = "Abragam, Anatole",
    title = "The principles of nuclear magnetism",
    number = "32",
    year = "1961",
    publisher = "Oxford university press"
}

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Abreu2022

Joao C. de Abreu, Jean Paul Nery, Matteo Giantomassi, Xavier Gonze, Matthieu J. Verstraete
Spectroscopic signatures of nonpolarons : the case of diamond
Physical Chemistry Chemical Physics 24, 12580 (2022)

bibtex

@article{Abreu2022,
    author = "de Abreu, Joao C. and Nery, Jean Paul and Giantomassi, Matteo and Gonze, Xavier and Verstraete, Matthieu J.",
    journal = "Physical Chemistry Chemical Physics",
    pages = "12580",
    title = "Spectroscopic signatures of nonpolarons : the case of diamond",
    volume = "24",
    year = "2022"
}

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Abrikosov1975

A.A. Abrikosov, L.P. Gorkov, E. Dzyaloshinskii
Methods of quantum field theory in statistical physics
Dover, New-York (1975)
DOI: https://doi.org/
bibtex

@book{Abrikosov1975,
    author = "Abrikosov, A.A. and Gorkov, L.P. and Dzyaloshinskii, E.",
    title = "Methods of quantum field theory in statistical physics",
    journal = "Dover, New-York",
    year = "1975",
    volume = "",
    pages = "",
    doi = "",
    numpages = "",
    publisher = "Dover, New-York"
}

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Adamo1998

Carlo Adamo, Vincenzo Barone
Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters: The m$PW$ and m$PW1PW$ models
The Journal of Chemical Physics 108, 664-675 (1998)
URL: http://dx.doi.org/10.1063/1.475428
bibtex

@article{Adamo1998,
    author = "Adamo, Carlo and Barone, Vincenzo",
    publisher = "AIP Publishing",
    doi = "10.1063/1.475428",
    title = "Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters: The m${PW}$ and m${PW1PW}$ models",
    url = "http://dx.doi.org/10.1063/1.475428",
    journal = "The Journal of Chemical Physics",
    issn = "0021-9606, 1089-7690",
    number = "2",
    month = "January",
    volume = "108",
    source = "Crossref",
    year = "1998",
    pages = "664-675"
}

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Adamo1999

Carlo Adamo, Vincenzo Barone
Toward reliable density functional methods without adjustable parameters: The PBE0 model
The Journal of Chemical Physics 110, 6158-6170 (1999)
URL: http://dx.doi.org/10.1063/1.478522
bibtex

@article{Adamo1999,
    author = "Adamo, Carlo and Barone, Vincenzo",
    publisher = "AIP Publishing",
    doi = "10.1063/1.478522",
    title = "Toward reliable density functional methods without adjustable parameters: {The} {PBE0} model",
    url = "http://dx.doi.org/10.1063/1.478522",
    journal = "The Journal of Chemical Physics",
    issn = "0021-9606, 1089-7690",
    number = "13",
    month = "April",
    volume = "110",
    source = "Crossref",
    year = "1999",
    pages = "6158-6170"
}

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Adamo2002

Carlo Adamo, Vincenzo Barone
Physically motivated density functionals with improved performances: The modified Perdew–Burke–Ernzerhof model
The Journal of Chemical Physics 116, 5933-5940 (2002)
URL: http://dx.doi.org/10.1063/1.1458927
bibtex

@article{Adamo2002,
    author = "Adamo, Carlo and Barone, Vincenzo",
    publisher = "AIP Publishing",
    doi = "10.1063/1.1458927",
    title = "Physically motivated density functionals with improved performances: {The} modified Perdew--{Burke}--Ernzerhof model",
    url = "http://dx.doi.org/10.1063/1.1458927",
    journal = "The Journal of Chemical Physics",
    issn = "0021-9606, 1089-7690",
    number = "14",
    month = "April",
    volume = "116",
    source = "Crossref",
    year = "2002",
    pages = "5933-5940"
}

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Adamson1998

Ross D Adamson, Peter M.W Gill, John A Pople
Empirical density functionals
Chemical Physics Letters 284, 6-11 (1998)
URL: http://dx.doi.org/10.1016/s0009-2614(97)01282-7
bibtex

@article{Adamson1998,
    author = "Adamson, Ross D and Gill, Peter M.W and Pople, John A",
    publisher = "Elsevier BV",
    doi = "10.1016/s0009-2614(97)01282-7",
    title = "Empirical density functionals",
    url = "http://dx.doi.org/10.1016/s0009-2614(97)01282-7",
    journal = "Chemical Physics Letters",
    issn = "0009-2614",
    number = "1-2",
    month = "February",
    volume = "284",
    source = "Crossref",
    year = "1998",
    pages = "6-11"
}

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Adler1962

Stephen L. Adler
Quantum Theory of the Dielectric Constant in Real Solids
Phys. Rev. 126, 413-420 (1962)
URL: https://doi.org/10.1103/physrev.126.413
bibtex

@article{Adler1962,
    author = "Adler, Stephen L.",
    doi = "10.1103/physrev.126.413",
    issn = "0031-899X",
    journal = "Phys. Rev.",
    month = "April",
    number = "2",
    pages = "413-420",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Quantum Theory of the Dielectric Constant in Real Solids",
    url = "https://doi.org/10.1103/physrev.126.413",
    volume = "126",
    year = "1962"
}

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Al-Lehaibi1987

Abdrabuh Al-Lehaibi, James C. Swihart, William H. Butler, Frank J. Pinski
Electron-phonon interaction effects in tantalum
Phys. Rev. B 36, 4103–4111 (1987)
URL: https://link.aps.org/doi/10.1103/PhysRevB.36.4103
bibtex

@article{Al-Lehaibi1987,
    author = "Al-Lehaibi, Abdrabuh and Swihart, James C. and Butler, William H. and Pinski, Frank J.",
    title = "Electron-phonon interaction effects in tantalum",
    journal = "Phys. Rev. B",
    volume = "36",
    issue = "8",
    pages = "4103--4111",
    numpages = "0",
    year = "1987",
    month = "Sep",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.36.4103",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.36.4103"
}

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Albrecht1998

Stefan Albrecht, Lucia Reining, Rodolfo Del Sole, Giovanni Onida
Ab InitioCalculation of Excitonic Effects in the Optical Spectra of Semiconductors
Phys. Rev. Lett. 80, 4510-4513 (1998)
URL: https://doi.org/10.1103/physrevlett.80.4510
bibtex

@article{Albrecht1998,
    author = "Albrecht, Stefan and Reining, Lucia and Del Sole, Rodolfo and Onida, Giovanni",
    doi = "10.1103/physrevlett.80.4510",
    issn = "0031-9007, 1079-7114",
    journal = "Phys. Rev. Lett.",
    month = "May",
    number = "20",
    pages = "4510-4513",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Ab {InitioCalculation} of Excitonic Effects in the Optical Spectra of Semiconductors",
    url = "https://doi.org/10.1103/physrevlett.80.4510",
    volume = "80",
    year = "1998"
}

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Alfe1999

Dario Alfè
Ab initio molecular dynamics, a simple algorithm for charge extrapolation
Computer Physics Communications 118, 31-33 (1999)
URL: http://dx.doi.org/10.1016/s0010-4655(98)00195-7
bibtex

@article{Alfe1999,
    author = "Alfè, Dario",
    doi = "10.1016/s0010-4655(98)00195-7",
    number = "1",
    pages = "31-33",
    source = "Crossref",
    url = "http://dx.doi.org/10.1016/s0010-4655(98)00195-7",
    volume = "118",
    journal = "Computer Physics Communications",
    publisher = "Elsevier BV",
    title = "Ab initio molecular dynamics, a simple algorithm for charge extrapolation",
    issn = "0010-4655",
    year = "1999",
    month = "April"
}

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Allen1972

Philip B. Allen
Neutron Spectroscopy of Superconductors
Phys. Rev. B 6, 2577–2579 (1972)
URL: https://link.aps.org/doi/10.1103/PhysRevB.6.2577
bibtex

@article{Allen1972,
    author = "Allen, Philip B.",
    title = "Neutron Spectroscopy of Superconductors",
    journal = "Phys. Rev. B",
    volume = "6",
    issue = "7",
    pages = "2577--2579",
    numpages = "0",
    year = "1972",
    month = "Oct",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.6.2577",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.6.2577"
}

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Allen1975

P. B. Allen, R. C. Dynes
Transition temperature of strong-coupled superconductors reanalyzed
Phys. Rev. B 12, 905-922 (1975)
URL: http://dx.doi.org/10.1103/physrevb.12.905
bibtex

@article{Allen1975,
    author = "Allen, P. B. and Dynes, R. C.",
    doi = "10.1103/physrevb.12.905",
    number = "3",
    pages = "905-922",
    source = "Crossref",
    url = "http://dx.doi.org/10.1103/physrevb.12.905",
    volume = "12",
    journal = "Phys. Rev. B",
    publisher = "American Physical Society (APS)",
    title = "Transition temperature of strong-coupled superconductors reanalyzed",
    issn = "0556-2805",
    year = "1975",
    month = "August"
}

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Allen1976

P B Allen, V Heine
Theory of the temperature dependence of electronic band structures
J. Phys. C: Solid State Phys. 9, 2305-2312 (1976)
URL: https://doi.org/10.1088/0022-3719/9/12/013
bibtex

@article{Allen1976,
    author = "Allen, P B and Heine, V",
    doi = "10.1088/0022-3719/9/12/013",
    issn = "0022-3719",
    journal = "J. Phys. C: Solid State Phys.",
    month = "June",
    number = "12",
    pages = "2305-2312",
    publisher = "IOP Publishing",
    source = "Crossref",
    title = "Theory of the temperature dependence of electronic band structures",
    url = "https://doi.org/10.1088/0022-3719/9/12/013",
    volume = "9",
    year = "1976"
}

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Allen1976b

Philip B. Allen
Fermi-surface harmonics: A general method for nonspherical problems. Application to Boltzmann and Eliashberg equations
Phys. Rev. B 13, 1416–1427 (1976)
URL: https://link.aps.org/doi/10.1103/PhysRevB.13.1416
bibtex

@article{Allen1976b,
    author = "Allen, Philip B.",
    title = "Fermi-surface harmonics: A general method for nonspherical problems. Application to Boltzmann and Eliashberg equations",
    journal = "Phys. Rev. B",
    volume = "13",
    issue = "4",
    pages = "1416--1427",
    numpages = "0",
    year = "1976",
    month = "Feb",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.13.1416",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.13.1416"
}

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Allen1978

P. B. Allen
New method for solving Boltzmann’s equation for electrons in metals
Phys. Rev. B 17, 3725-3734 (1978)
URL: https://doi.org/10.1103/physrevb.17.3725
bibtex

@article{Allen1978,
    author = "Allen, P. B.",
    doi = "10.1103/physrevb.17.3725",
    issn = "0163-1829",
    journal = "Phys. Rev. B",
    month = "May",
    number = "10",
    pages = "3725-3734",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "New method for solving Boltzmann's equation for electrons in metals",
    url = "https://doi.org/10.1103/physrevb.17.3725",
    volume = "17",
    year = "1978"
}

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Allen1981

P. B. Allen, M. Cardona
Theory of the temperature dependence of the direct gap of germanium
Phys. Rev. B 23, 1495-1505 (1981)
URL: https://doi.org/10.1103/physrevb.23.1495
bibtex

@article{Allen1981,
    author = "Allen, P. B. and Cardona, M.",
    doi = "10.1103/physrevb.23.1495",
    issn = "0163-1829",
    journal = "Phys. Rev. B",
    month = "February",
    number = "4",
    pages = "1495-1505",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Theory of the temperature dependence of the direct gap of germanium",
    url = "https://doi.org/10.1103/physrevb.23.1495",
    volume = "23",
    year = "1981"
}

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Allen1983

P. B. Allen, M. Cardona
Temperature dependence of the direct gap of Si and Ge
Phys. Rev. B 27, 4760-4769 (1983)
URL: https://doi.org/10.1103/physrevb.27.4760
bibtex

@article{Allen1983,
    author = "Allen, P. B. and Cardona, M.",
    doi = "10.1103/physrevb.27.4760",
    issn = "0163-1829",
    journal = "Phys. Rev. B",
    month = "April",
    number = "8",
    pages = "4760-4769",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Temperature dependence of the direct gap of Si and Ge",
    url = "https://doi.org/10.1103/physrevb.27.4760",
    volume = "27",
    year = "1983"
}

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Allen1983a

Philip B. Allen, Božidar Mitrović
Theory of Superconducting Tc
Elsevier (1983)isbn: 9780126077377
URL: https://doi.org/10.1016/s0081-1947(08)60665-7
bibtex

@incollection{Allen1983a,
    editor = "Ehrenreich, Henry and Seitz, Frederick and Turnbull, David",
    author = "Allen, Philip B. and Mitrović, Božidar",
    title = "Theory of Superconducting {Tc}",
    series = "Solid State Physics",
    publisher = "Elsevier",
    volume = "37",
    pages = "1-92",
    year = "1983",
    issn = "0081-1947",
    doi = "10.1016/s0081-1947(08)60665-7",
    url = "https://doi.org/10.1016/s0081-1947(08)60665-7",
    source = "Crossref",
    booktitle = "Solid State Physics",
    isbn = "9780126077377"
}

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Allen1983b

Allen P. B.
A Tetrahedron Method for Doubly Constrained Brillouin Zone Integrals Application to Silicon Optic Phonon Decay
physica status solidi (b) 120, 529-538 (1983)
URL: https://onlinelibrary.wiley.com/doi/abs/10.1002/pssb.2221200209
bibtex

@article{Allen1983b,
    author = "B., Allen P.",
    title = "A Tetrahedron Method for Doubly Constrained Brillouin Zone Integrals Application to Silicon Optic Phonon Decay",
    journal = "physica status solidi (b)",
    volume = "120",
    number = "2",
    pages = "529-538",
    doi = "10.1002/pssb.2221200209",
    url = "https://onlinelibrary.wiley.com/doi/abs/10.1002/pssb.2221200209",
    year = "1983"
}

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Allen1983c

Philip B. Allen, Božidar Mitrović
Theory of Superconducting Tc
Academic Press (1983)
URL: http://www.sciencedirect.com/science/article/pii/S0081194708606657
bibtex

@incollection{Allen1983c,
    editor = "Ehrenreich, Henry and Seitz, Frederick and Turnbull, David",
    author = "Allen, Philip B. and Mitrović, Božidar",
    title = "Theory of Superconducting Tc",
    series = "Solid State Physics",
    publisher = "Academic Press",
    volume = "37",
    pages = "1 - 92",
    year = "1983",
    issn = "0081-1947",
    doi = "https://doi.org/10.1016/S0081-1947(08)60665-7",
    url = "http://www.sciencedirect.com/science/article/pii/S0081194708606657"
}

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Allen1987

Philip B. Allen
Theory of thermal relaxation of electrons in metals
Phys. Rev. Lett. 59, 1460–1463 (1987)
URL: https://link.aps.org/doi/10.1103/PhysRevLett.59.1460
bibtex

@article{Allen1987,
    author = "Allen, Philip B.",
    title = "Theory of thermal relaxation of electrons in metals",
    journal = "Phys. Rev. Lett.",
    volume = "59",
    issue = "13",
    pages = "1460--1463",
    numpages = "0",
    year = "1987",
    month = "Sep",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevLett.59.1460",
    url = "https://link.aps.org/doi/10.1103/PhysRevLett.59.1460"
}

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Allen1987a

M. P. Allen, D. J. Tildesley
Computer Simulation of Liquids
Oxford University Press (1987)

bibtex

@book{Allen1987a,
    author = "Allen, M. P. and Tildesley, D. J.",
    title = "Computer Simulation of Liquids",
    publisher = "Oxford University Press",
    year = "1987"
}

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Allen1996

Philip B. Allen
Boltzmann Theory and Resistivity of Metals
Springer US (1996)
URL: http://www.springer.com/la/book/9780792396666
bibtex

@incollection{Allen1996,
    author = "Allen, Philip B.",
    booktitle = "Quantum Theory of Real Materials",
    issn = "0893-3405",
    pages = "219-250",
    publisher = "Springer US",
    editors = "Chelikowski, J.R. and Louie, S.G.",
    source = "Crossref",
    title = "Boltzmann Theory and Resistivity of Metals",
    url = "http://www.springer.com/la/book/9780792396666",
    year = "1996"
}

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Allen2013

P. B. Allen, T. Berlijn, D. A. Casavant, J. M. Soler
Recovering hidden Bloch character: Unfolding electrons, phonons, and slabs
Phys. Rev. B 87, 085322 (2013)
URL: https://doi.org/10.1103/physrevb.87.085322
bibtex

@article{Allen2013,
    author = "Allen, P. B. and Berlijn, T. and Casavant, D. A. and Soler, J. M.",
    doi = "10.1103/physrevb.87.085322",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "February",
    number = "8",
    pages = "085322",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Recovering hidden Bloch character: {Unfolding} electrons, phonons, and slabs",
    url = "https://doi.org/10.1103/physrevb.87.085322",
    volume = "87",
    year = "2013"
}

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Amadon2006

B. Amadon, S. Biermann, A. Georges, F. Aryasetiawan
The α−γ Transition of Cerium Is Entropy Driven
Phys. Rev. Lett. 96, 066402 (2006)
URL: https://doi.org/10.1103/physrevlett.96.066402
bibtex

@article{Amadon2006,
    author = "Amadon, B. and Biermann, S. and Georges, A. and Aryasetiawan, F.",
    doi = "10.1103/physrevlett.96.066402",
    issn = "0031-9007, 1079-7114",
    journal = "Phys. Rev. Lett.",
    month = "February",
    number = "6",
    pages = "066402",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "{The α−γ Transition} of Cerium Is Entropy Driven",
    url = "https://doi.org/10.1103/physrevlett.96.066402",
    volume = "96",
    year = "2006"
}

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Amadon2008

B. Amadon, F. Lechermann, A. Georges, F. Jollet, T. O. Wehling, A. I. Lichtenstein
Plane-wave based electronic structure calculations for correlated materials using dynamical mean-field theory and projected local orbitals
Phys. Rev. B 77, 205112 (2008)
URL: https://doi.org/10.1103/physrevb.77.205112
bibtex

@article{Amadon2008,
    author = "Amadon, B. and Lechermann, F. and Georges, A. and Jollet, F. and Wehling, T. O. and Lichtenstein, A. I.",
    doi = "10.1103/physrevb.77.205112",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "May",
    number = "20",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Plane-wave based electronic structure calculations for correlated materials using dynamical mean-field theory and projected local orbitals",
    url = "https://doi.org/10.1103/physrevb.77.205112",
    volume = "77",
    year = "2008",
    pages = "205112"
}

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Amadon2008a

B. Amadon, F. Jollet, M. Torrent
γ and β cerium: LDA+U calculations of ground-state parameters
Phys. Rev. B 77, 155104 (2008)
URL: https://doi.org/10.1103/physrevb.77.155104
bibtex

@article{Amadon2008a,
    author = "Amadon, B. and Jollet, F. and Torrent, M.",
    doi = "10.1103/physrevb.77.155104",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "April",
    number = "15",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "{γ and β cerium: LDA+U calculations} of ground-state parameters",
    url = "https://doi.org/10.1103/physrevb.77.155104",
    volume = "77",
    year = "2008",
    pages = "155104"
}

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Amadon2012

B Amadon
A self-consistent DFT + DMFT scheme in the projector augmented wave method: Applications to cerium, $Ce_2O_3$ and Pu2O3with the Hubbard I solver and comparison to DFT +U
J. Phys.: Condens. Matter 24, 075604 (2012)
URL: https://doi.org/10.1088/0953-8984/24/7/075604
bibtex

@article{Amadon2012,
    author = "Amadon, B",
    doi = "10.1088/0953-8984/24/7/075604",
    issn = "0953-8984, 1361-648X",
    journal = "J. Phys.: Condens. Matter",
    month = "February",
    number = "7",
    pages = "075604",
    publisher = "IOP Publishing",
    source = "Crossref",
    title = "A self-consistent {DFT} + {DMFT} scheme in the projector augmented wave method: {Applications} to cerium, $Ce\_{2}O\_3$ and {Pu2O3with} the Hubbard {I} solver and comparison to {DFT} {+U}",
    url = "https://doi.org/10.1088/0953-8984/24/7/075604",
    volume = "24",
    year = "2012"
}

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Amadon2014

Bernard Amadon, Thomas Applencourt, Fabien Bruneval
Screened Coulomb interaction calculations: Crpa implementation and applications to dynamical screening and self-consistency in uranium dioxide and cerium
Phys. Rev. B 89, 125110 (2014)
URL: https://doi.org/10.1103/physrevb.89.125110
bibtex

@article{Amadon2014,
    author = "Amadon, Bernard and Applencourt, Thomas and Bruneval, Fabien",
    doi = "10.1103/physrevb.89.125110",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "March",
    number = "12",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Screened Coulomb interaction calculations: {Crpa} implementation and applications to dynamical screening and self-consistency in uranium dioxide and cerium",
    url = "https://doi.org/10.1103/physrevb.89.125110",
    volume = "89",
    year = "2014",
    pages = "125110"
}

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Amadon2015

Bernard Amadon, Alexis Gerossier
Comparative analysis of models for the α−γ phase transition in cerium: A DFT+DMFT study using Wannier orbitals
Phys. Rev. B 91, 161103 (2015)
URL: https://doi.org/10.1103/physrevb.91.161103
bibtex

@article{Amadon2015,
    author = "Amadon, Bernard and Gerossier, Alexis",
    doi = "10.1103/physrevb.91.161103",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "April",
    number = "16",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Comparative analysis of models for the α−γ phase transition in cerium: {A} {DFT+DMFT} study using Wannier orbitals",
    url = "https://doi.org/10.1103/physrevb.91.161103",
    volume = "91",
    year = "2015",
    pages = "161103"
}

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Amadon2016

Bernard Amadon
First-principles DFT+DMFT calculations of structural properties of actinides: Role of Hund’s exchange, spin-orbit coupling, and crystal structure
Phys. Rev. B 94, 115148 (2016)
DOI: https://doi.org/10.1103/PhysRevB.94.115148
bibtex

@article{Amadon2016,
    author = "Amadon, Bernard",
    journal = "Phys. Rev. B",
    volume = "94",
    pages = "115148",
    year = "2016",
    title = "First-principles DFT+DMFT calculations of structural properties of actinides: Role of Hund’s exchange, spin-orbit coupling, and crystal structure",
    doi = "10.1103/PhysRevB.94.115148"
}

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Ambrosetti2012

A. Ambrosetti, P. L. Silvestrelli
van der Waals interactions in density functional theory using Wannier functions: Improved $C_6$ and $C_3$ coefficients by a different approach
Phys. Rev. B 85, 073101 (2012)
URL: https://doi.org/10.1103/physrevb.85.073101
bibtex

@article{Ambrosetti2012,
    author = "Ambrosetti, A. and Silvestrelli, P. L.",
    title = "van der {Waals} interactions in density functional theory using Wannier functions: Improved $C\_6$ and $C\_3$ coefficients by a different approach",
    journal = "Phys. Rev. B",
    volume = "85",
    issue = "7",
    pages = "073101",
    numpages = "4",
    year = "2012",
    month = "February",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevb.85.073101",
    url = "https://doi.org/10.1103/physrevb.85.073101",
    number = "7",
    source = "Crossref",
    issn = "1098-0121, 1550-235X"
}

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Andrinopoulos2011

Lampros Andrinopoulos, Nicholas D. M. Hine, Arash A. Mostofi
Calculating dispersion interactions using maximally localized Wannier functions
The Journal of Chemical Physics 135, 154105 (2011)
URL: https://doi.org/10.1063/1.3647912
bibtex

@article{Andrinopoulos2011,
    author = "Andrinopoulos, Lampros and Hine, Nicholas D. M. and Mostofi, Arash A.",
    title = "Calculating dispersion interactions using maximally localized Wannier functions",
    journal = "The Journal of Chemical Physics",
    volume = "135",
    number = "15",
    pages = "154105",
    year = "2011",
    doi = "10.1063/1.3647912",
    URL = "https://doi.org/10.1063/1.3647912"
}

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Anglade2008

P.-M. Anglade, X. Gonze
Preconditioning of self-consistent-field cycles in density-functional theory: The extrapolar method
Phys. Rev. B 78, 045126 (2008)
URL: https://link.aps.org/doi/10.1103/PhysRevB.78.045126
bibtex

@article{Anglade2008,
    author = "Anglade, P.-M. and Gonze, X.",
    title = "Preconditioning of self-consistent-field cycles in density-functional theory: The extrapolar method",
    journal = "Phys. Rev. B",
    volume = "78",
    issue = "4",
    pages = "045126",
    numpages = "11",
    year = "2008",
    month = "Jul",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.78.045126",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.78.045126"
}

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Angyan2006

János G Ángyán, Iann Gerber, Martijn Marsman
Spherical harmonic expansion of short-range screened Coulomb interactions
Journal of Physics A: Mathematical and General 39, 8613 (2006)
URL: http://stacks.iop.org/0305-4470/39/i=27/a=005
bibtex

@article{Angyan2006,
    author = "Ángyán, János G and Gerber, Iann and Marsman, Martijn",
    title = "Spherical harmonic expansion of short-range screened Coulomb interactions",
    journal = "Journal of Physics A: Mathematical and General",
    volume = "39",
    number = "27",
    pages = "8613",
    url = "http://stacks.iop.org/0305-4470/39/i=27/a=005",
    year = "2006"
}

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Anisimov1991

V. I. Anisimov, O. Gunnarsson
Density-functional calculation of effective Coulomb interactions in metals
Phys. Rev. B 43, 7570-7574 (1991)
URL: https://doi.org/10.1103/physrevb.43.7570
bibtex

@article{Anisimov1991,
    author = "Anisimov, V. I. and Gunnarsson, O.",
    doi = "10.1103/physrevb.43.7570",
    issn = "0163-1829, 1095-3795",
    journal = "Phys. Rev. B",
    month = "April",
    number = "10",
    pages = "7570-7574",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Density-functional calculation of effective Coulomb interactions in metals",
    url = "https://doi.org/10.1103/physrevb.43.7570",
    volume = "43",
    year = "1991"
}

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Anisimov1991a

Vladimir I. Anisimov, Jan Zaanen, Ole K. Andersen
Band theory and Mott insulators: Hubbard U instead of Stoner I
Phys. Rev. B 44, 943–954 (1991)
URL: https://link.aps.org/doi/10.1103/PhysRevB.44.943
bibtex

@article{Anisimov1991a,
    author = "Anisimov, Vladimir I. and Zaanen, Jan and Andersen, Ole K.",
    title = "Band theory and Mott insulators: Hubbard U instead of Stoner I",
    journal = "Phys. Rev. B",
    volume = "44",
    issue = "3",
    pages = "943--954",
    numpages = "0",
    year = "1991",
    month = "Jul",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.44.943",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.44.943"
}

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Antipov2012

A. E. Antipov, I. S. Krivenko, V. I. Anisimov, A. I. Lichtenstein, A. N. Rubtsov
Role of rotational symmetry in the magnetism of a multiorbital model
Phys. Rev. B 86, 155107 (2012)
URL: https://link.aps.org/doi/10.1103/PhysRevB.86.155107
bibtex

@article{Antipov2012,
    author = "Antipov, A. E. and Krivenko, I. S. and Anisimov, V. I. and Lichtenstein, A. I. and Rubtsov, A. N.",
    title = "Role of rotational symmetry in the magnetism of a multiorbital model",
    journal = "Phys. Rev. B",
    volume = "86",
    issue = "15",
    pages = "155107",
    numpages = "10",
    year = "2012",
    month = "Oct",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.86.155107",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.86.155107"
}

Close

Antonius2014

G. Antonius, S. Poncé, P. Boulanger, M. Côté, X. Gonze
Many-Body Effects on the Zero-Point Renormalization of the Band Structure
Phys. Rev. Lett. 112, 215501 (2014)
URL: https://doi.org/10.1103/physrevlett.112.215501
bibtex

@article{Antonius2014,
    author = "Antonius, G. and Poncé, S. and Boulanger, P. and Côté, M. and Gonze, X.",
    doi = "10.1103/physrevlett.112.215501",
    issn = "0031-9007, 1079-7114",
    journal = "Phys. Rev. Lett.",
    month = "May",
    number = "21",
    pages = "215501",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Many-Body Effects on the Zero-Point Renormalization of the Band Structure",
    url = "https://doi.org/10.1103/physrevlett.112.215501",
    volume = "112",
    year = "2014"
}

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Antonius2015

G. Antonius, S. Poncé, E. Lantagne-Hurtubise, G. Auclair, X. Gonze, M. Côté
Dynamical and anharmonic effects on the electron-phonon coupling and the zero-point renormalization of the electronic structure
Phys. Rev. B 92, 085137 (2015)
URL: https://doi.org/10.1103/physrevb.92.085137
bibtex

@article{Antonius2015,
    author = "Antonius, G. and Poncé, S. and Lantagne-Hurtubise, E. and Auclair, G. and Gonze, X. and Côté, M.",
    doi = "10.1103/physrevb.92.085137",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "August",
    number = "8",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Dynamical and anharmonic effects on the electron-phonon coupling and the zero-point renormalization of the electronic structure",
    url = "https://doi.org/10.1103/physrevb.92.085137",
    volume = "92",
    year = "2015",
    pages = "085137"
}

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Anzellini2020

Simone Anzellini, François Bottin, Johann Bouchet, Agnès Dewaele
Phase transitions and equation of state of zirconium under high pressure
Phys. Rev. B 102, (2020)
URL: http://dx.doi.org/10.1103/physrevb.102.184105
bibtex

@article{Anzellini2020,
    author = "Anzellini, Simone and Bottin, François and Bouchet, Johann and Dewaele, Agnès",
    doi = "10.1103/physrevb.102.184105",
    number = "18",
    source = "Crossref",
    url = "http://dx.doi.org/10.1103/physrevb.102.184105",
    volume = "102",
    journal = "Phys. Rev. B",
    publisher = "American Physical Society (APS)",
    title = "Phase transitions and equation of state of zirconium under high pressure",
    issn = "2469-9950, 2469-9969",
    year = "2020",
    month = "November"
}

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Arias1992

T. A. Arias, M. C. Payne, J. D. Joannopoulos
Ab initio molecular-dynamics techniques extended to large-length-scale systems
Phys. Rev. B 45, 1538-1549 (1992)
URL: http://dx.doi.org/10.1103/physrevb.45.1538
bibtex

@article{Arias1992,
    author = "Arias, T. A. and Payne, M. C. and Joannopoulos, J. D.",
    doi = "10.1103/physrevb.45.1538",
    number = "4",
    pages = "1538-1549",
    source = "Crossref",
    url = "http://dx.doi.org/10.1103/physrevb.45.1538",
    volume = "45",
    journal = "Phys. Rev. B",
    publisher = "American Physical Society (APS)",
    title = "Ab initio molecular-dynamics techniques extended to large-length-scale systems",
    issn = "0163-1829, 1095-3795",
    year = "1992",
    month = "January"
}

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Armiento2005

R. Armiento, A. E. Mattsson
Functional designed to include surface effects in self-consistent density functional theory
Phys. Rev. B 72, 085108 (2005)
URL: http://dx.doi.org/10.1103/physrevb.72.085108
bibtex

@article{Armiento2005,
    author = "Armiento, R. and Mattsson, A. E.",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevb.72.085108",
    title = "Functional designed to include surface effects in self-consistent density functional theory",
    url = "http://dx.doi.org/10.1103/physrevb.72.085108",
    journal = "Phys. Rev. B",
    issn = "1098-0121, 1550-235X",
    number = "8",
    month = "August",
    volume = "72",
    source = "Crossref",
    year = "2005",
    pages = "085108"
}

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Arnaud2000

B. Arnaud, M. Alouani
All-electron projector-augmented-wave $GW$ approximation: Application to the electronic properties of semiconductors
Phys. Rev. B 62, 4464–4476 (2000)
URL: https://link.aps.org/doi/10.1103/PhysRevB.62.4464
bibtex

@article{Arnaud2000,
    author = "Arnaud, B. and Alouani, M.",
    title = "All-electron projector-augmented-wave ${GW}$ approximation: Application to the electronic properties of semiconductors",
    journal = "Phys. Rev. B",
    volume = "62",
    issue = "7",
    pages = "4464--4476",
    numpages = "0",
    year = "2000",
    month = "Aug",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.62.4464",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.62.4464"
}

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Arnaud2013

B. Arnaud, Y. Giret
Electron Cooling and Debye-Waller Effect in Photoexcited Bismuth
Phys. Rev. Lett. 110, 016405 (2013)
URL: https://link.aps.org/doi/10.1103/PhysRevLett.110.016405
bibtex

@article{Arnaud2013,
    author = "Arnaud, B. and Giret, Y.",
    title = "Electron Cooling and Debye-Waller Effect in Photoexcited Bismuth",
    journal = "Phys. Rev. Lett.",
    volume = "110",
    issue = "1",
    pages = "016405",
    numpages = "5",
    year = "2013",
    month = "Jan",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevLett.110.016405",
    url = "https://link.aps.org/doi/10.1103/PhysRevLett.110.016405"
}

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Arponen1979

J Arponen, E Pajanne
Angular correlation in positron annihilation
J. Phys. F: Met. Phys. 9, 2359-2376 (1979)
URL: https://doi.org/10.1088/0305-4608/9/12/009
bibtex

@article{Arponen1979,
    author = "Arponen, J and Pajanne, E",
    doi = "10.1088/0305-4608/9/12/009",
    issn = "0305-4608",
    journal = "J. Phys. F: Met. Phys.",
    month = "December",
    number = "12",
    pages = "2359-2376",
    publisher = "IOP Publishing",
    source = "Crossref",
    title = "Angular correlation in positron annihilation",
    url = "https://doi.org/10.1088/0305-4608/9/12/009",
    volume = "9",
    year = "1979"
}

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Arponen1979a

J Arponen, E Pajanne
Electron liquid in collective description. III. Positron annihilation
Annals of Physics 121, 343 - 389 (1979)
URL: http://www.sciencedirect.com/science/article/pii/0003491679901015
bibtex

@article{Arponen1979a,
    author = "Arponen, J and Pajanne, E",
    title = "Electron liquid in collective description. III. Positron annihilation",
    journal = "Annals of Physics",
    volume = "121",
    number = "1",
    pages = "343 - 389",
    year = "1979",
    issn = "0003-4916",
    doi = "https://doi.org/10.1016/0003-4916(79)90101-5",
    url = "http://www.sciencedirect.com/science/article/pii/0003491679901015"
}

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Aryasetiawan2004

F. Aryasetiawan, M. Imada, A. Georges, G. Kotliar, S. Biermann, A. I. Lichtenstein
Frequency-dependent local interactions and low-energy effective models from electronic structure calculations
Phys. Rev. B 70, 195104 (2004)
URL: https://doi.org/10.1103/physrevb.70.195104
bibtex

@article{Aryasetiawan2004,
    author = "Aryasetiawan, F. and Imada, M. and Georges, A. and Kotliar, G. and Biermann, S. and Lichtenstein, A. I.",
    doi = "10.1103/physrevb.70.195104",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "November",
    number = "19",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Frequency-dependent local interactions and low-energy effective models from electronic structure calculations",
    url = "https://doi.org/10.1103/physrevb.70.195104",
    volume = "70",
    year = "2004",
    pages = "195104"
}

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Aryasetiawan2006

F. Aryasetiawan, K. Karlsson, O. Jepsen, U. Schönberger
Calculations of Hubbard U from first-principles
Phys. Rev. B 74, 125106 (2006)
URL: https://doi.org/10.1103/physrevb.74.125106
bibtex

@article{Aryasetiawan2006,
    author = "Aryasetiawan, F. and Karlsson, K. and Jepsen, O. and Schönberger, U.",
    doi = "10.1103/physrevb.74.125106",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "September",
    number = "12",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Calculations of Hubbard U from first-principles",
    url = "https://doi.org/10.1103/physrevb.74.125106",
    volume = "74",
    year = "2006",
    pages = "125106"
}

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Ashcroft1976

N. W. Ashcroft, D. Mermin
Solid State Physics
Brooks Cole (1976)isbn: 978-0030839931
URL: https://www.scribd.com/doc/207078972/Solid-State-Physics-Neil-W-Ashcroft-N-David-Mermin-Brooks-Cole-1976
bibtex

@book{Ashcroft1976,
    author = "Ashcroft, N. W. and Mermin, D.",
    address = "Pacific Grove",
    edition = "1$^{st}$",
    isbn = "978-0030839931",
    numpages = "848",
    pages = "",
    publisher = "Brooks Cole",
    title = "Solid State Physics",
    url = "https://www.scribd.com/doc/207078972/Solid-State-Physics-Neil-W-Ashcroft-N-David-Mermin-Brooks-Cole-1976",
    year = "1976"
}

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Audouze2006

Christophe Audouze, François Jollet, Marc Torrent, Xavier Gonze
Projector augmented-wave approach to density-functional perturbation theory
Phys. Rev. B 73, 235101 (2006)
URL: https://doi.org/10.1103/physrevb.73.235101
bibtex

@article{Audouze2006,
    author = "Audouze, Christophe and Jollet, François and Torrent, Marc and Gonze, Xavier",
    doi = "10.1103/physrevb.73.235101",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "June",
    number = "23",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Projector augmented-wave approach to density-functional perturbation theory",
    url = "https://doi.org/10.1103/physrevb.73.235101",
    volume = "73",
    year = "2006",
    pages = "235101"
}

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Audouze2008

Christophe Audouze, François Jollet, Marc Torrent, Xavier Gonze
Comparison between projector augmented-wave and ultrasoft pseudopotential formalisms at the density-functional perturbation theory level
Phys. Rev. B 78, 035105 (2008)
URL: https://doi.org/10.1103/physrevb.78.035105
bibtex

@article{Audouze2008,
    author = "Audouze, Christophe and Jollet, François and Torrent, Marc and Gonze, Xavier",
    doi = "10.1103/physrevb.78.035105",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "July",
    number = "3",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Comparison between projector augmented-wave and ultrasoft pseudopotential formalisms at the density-functional perturbation theory level",
    url = "https://doi.org/10.1103/physrevb.78.035105",
    volume = "78",
    year = "2008",
    pages = "035105"
}

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Aulbur2001

Wilfried G. Aulbur, Lars Jönsson, John W. Wilkins
Quasiparticle Calculations in Solids
Academic Press (2000)
URL: http://www.sciencedirect.com/science/article/pii/S0081194708602489
bibtex

@incollection{Aulbur2001,
    editor = "Ehrenreich, Henry and Spaepen, Frans",
    author = "Aulbur, Wilfried G. and Jönsson, Lars and Wilkins, John W.",
    title = "Quasiparticle Calculations in Solids",
    series = "Solid State Physics",
    publisher = "Academic Press",
    volume = "54",
    pages = "1 - 218",
    year = "2000",
    issn = "0081-1947",
    doi = "https://doi.org/10.1016/S0081-1947(08)60248-9",
    url = "http://www.sciencedirect.com/science/article/pii/S0081194708602489"
}

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Azizi2023

Maryam Azizi, Jan Wilhelm, Dorothea Golze, Matteo Giantomassi, Ram{'o}n L. Panad{'e}s-Barrueta, Francisco A. Delesma, Alexander Buccheri, Andris Gulans, Patrick Rinke, Claudia Draxl, Xavier Gonze
Time-frequency component of the GreenX library: minimax grids for efficient RPA and GW calculations
J. of Open Source Software 8, 5570 (2023)

bibtex

@article{Azizi2023,
    author = "Azizi, Maryam and Wilhelm, Jan and Golze, Dorothea and Giantomassi, Matteo and Panad{\'e}s-Barrueta, Ram{\'o}n L. and Delesma, Francisco A. and Buccheri, Alexander and Gulans, Andris and Rinke, Patrick and Draxl, Claudia and Gonze, Xavier",
    journal = "J. of Open Source Software",
    pages = "5570",
    title = "Time-frequency component of the GreenX library: minimax grids for efficient RPA and GW calculations",
    volume = "8",
    year = "2023"
}

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Bachelet1982

G. B. Bachelet, D. R. Hamann, M. Schlüter
Pseudopotentials that work: From H to Pu
Phys. Rev. B 26, 4199-4228 (1982)
URL: https://doi.org/10.1103/physrevb.26.4199
bibtex

@article{Bachelet1982,
    author = "Bachelet, G. B. and Hamann, D. R. and Schlüter, M.",
    doi = "10.1103/physrevb.26.4199",
    issn = "0163-1829",
    journal = "Phys. Rev. B",
    month = "October",
    number = "8",
    pages = "4199-4228",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Pseudopotentials that work: {From} H to Pu",
    url = "https://doi.org/10.1103/physrevb.26.4199",
    volume = "26",
    year = "1982"
}

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Bader1994

R.F.W. Bader
Atoms in Molecules: A Quantum Theory
Clarendon Press (1994)
URL: https://books.google.be/books?id=sDptAQAACAAJ
bibtex

@book{Bader1994,
    author = "Bader, R.F.W.",
    title = "Atoms in Molecules: {A} Quantum Theory",
    series = "International series of monographs on chemistry",
    url = "https://books.google.be/books?id=sDptAQAACAAJ",
    year = "1994",
    publisher = "Clarendon Press"
}

Close

Baldereschi1988

Alfonso Baldereschi, Stefano Baroni, Raffaele Resta
Band Offsets in Lattice-Matched Heterojunctions: A Model and First-Principles Calculations for GaAs/AlAs
Phys. Rev. Lett. 61, 734–737 (1988)
URL: https://link.aps.org/doi/10.1103/PhysRevLett.61.734
bibtex

@article{Baldereschi1988,
    author = "Baldereschi, Alfonso and Baroni, Stefano and Resta, Raffaele",
    title = "Band Offsets in Lattice-Matched Heterojunctions: A Model and First-Principles Calculations for GaAs/AlAs",
    journal = "Phys. Rev. Lett.",
    volume = "61",
    issue = "6",
    pages = "734--737",
    numpages = "0",
    year = "1988",
    month = "Aug",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevLett.61.734",
    url = "https://link.aps.org/doi/10.1103/PhysRevLett.61.734"
}

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Barbiellini1995

B. Barbiellini, M. J. Puska, T. Torsti, R. M. Nieminen
Gradient correction for positron states in solids
Phys. Rev. B 51, 7341–7344 (1995)
URL: https://link.aps.org/doi/10.1103/PhysRevB.51.6773
bibtex

@article{Barbiellini1995,
    author = "Barbiellini, B. and Puska, M. J. and Torsti, T. and Nieminen, R. M.",
    title = "Gradient correction for positron states in solids",
    journal = "Phys. Rev. B",
    volume = "51",
    issue = "11",
    pages = "7341--7344",
    numpages = "0",
    year = "1995",
    month = "Mar",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.51.6773",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.51.6773"
}

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Barbiellini1996

B. Barbiellini, M. J. Puska, T. Korhonen, A. Harju, T. Torsti, R. M. Nieminen
Calculation of positron states and annihilation in solids: A density-gradient-correction scheme
Phys. Rev. B 53, 16201-16213 (1996)
URL: https://doi.org/10.1103/physrevb.53.16201
bibtex

@article{Barbiellini1996,
    author = "Barbiellini, B. and Puska, M. J. and Korhonen, T. and Harju, A. and Torsti, T. and Nieminen, R. M.",
    doi = "10.1103/physrevb.53.16201",
    issn = "0163-1829, 1095-3795",
    journal = "Phys. Rev. B",
    month = "June",
    number = "24",
    pages = "16201-16213",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Calculation of positron states and annihilation in solids: {A} density-gradient-correction scheme",
    url = "https://doi.org/10.1103/physrevb.53.16201",
    volume = "53",
    year = "1996"
}

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Baroni1986

Stefano Baroni, Raffaele Resta
Ab initiocalculation of the macroscopic dielectric constant in silicon
Phys. Rev. B 33, 7017-7021 (1986)
URL: https://doi.org/10.1103/physrevb.33.7017
bibtex

@article{Baroni1986,
    author = "Baroni, Stefano and Resta, Raffaele",
    doi = "10.1103/physrevb.33.7017",
    issn = "0163-1829",
    journal = "Phys. Rev. B",
    month = "May",
    number = "10",
    pages = "7017-7021",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Ab initiocalculation of the macroscopic dielectric constant in silicon",
    url = "https://doi.org/10.1103/physrevb.33.7017",
    volume = "33",
    year = "1986"
}

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Baroni1987

Stefano Baroni, Paolo Giannozzi, Andrea Testa
Green’s-function approach to linear response in solids
Phys. Rev. Lett. 58, 1861-1864 (1987)
URL: https://doi.org/10.1103/physrevlett.58.1861
bibtex

@article{Baroni1987,
    author = "Baroni, Stefano and Giannozzi, Paolo and Testa, Andrea",
    doi = "10.1103/physrevlett.58.1861",
    issn = "0031-9007",
    journal = "Phys. Rev. Lett.",
    month = "May",
    number = "18",
    pages = "1861-1864",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Green's-function approach to linear response in solids",
    url = "https://doi.org/10.1103/physrevlett.58.1861",
    volume = "58",
    year = "1987"
}

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Baroni2001

Stefano Baroni, Stefano de Gironcoli, Andrea Dal Corso, Paolo Giannozzi
Phonons and related crystal properties from density-functional perturbation theory
Rev. Mod. Phys. 73, 515-562 (2001)
URL: https://doi.org/10.1103/revmodphys.73.515
bibtex

@article{Baroni2001,
    author = "Baroni, Stefano and de Gironcoli, Stefano and Dal Corso, Andrea and Giannozzi, Paolo",
    journal = "Rev. Mod. Phys.",
    pages = "515-562",
    title = "Phonons and related crystal properties from density-functional perturbation theory",
    volume = "73",
    year = "2001",
    doi = "10.1103/revmodphys.73.515",
    number = "2",
    source = "Crossref",
    url = "https://doi.org/10.1103/revmodphys.73.515",
    publisher = "American Physical Society (APS)",
    issn = "0034-6861, 1539-0756",
    month = "July"
}

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Barth1972

U von Barth, L Hedin
A local exchange-correlation potential for the spin polarized case. i
J. Phys. C: Solid State Phys. 5, 1629-1642 (1972)
URL: http://dx.doi.org/10.1088/0022-3719/5/13/012
bibtex

@article{Barth1972,
    author = "Barth, U von and Hedin, L",
    publisher = "IOP Publishing",
    doi = "10.1088/0022-3719/5/13/012",
    title = "A local exchange-correlation potential for the spin polarized case. i",
    url = "http://dx.doi.org/10.1088/0022-3719/5/13/012",
    journal = "J. Phys. C: Solid State Phys.",
    issn = "0022-3719",
    number = "13",
    month = "July",
    volume = "5",
    source = "Crossref",
    year = "1972",
    pages = "1629-1642"
}

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Bassani1975

G.F. Bassani, G.P. Parravicini
Electronic states and optical transitions in solids
Pergamon Press (1975)isbn: 9780080168463
URL: https://books.google.be/books?id=cGh5AAAAIAAJ
bibtex

@book{Bassani1975,
    author = "Bassani, G.F. and Parravicini, G.P.",
    title = "Electronic states and optical transitions in solids",
    isbn = "9780080168463",
    lccn = "gb75022672",
    series = "International series of monographs in the science of the solid state",
    url = "https://books.google.be/books?id=cGh5AAAAIAAJ",
    year = "1975",
    publisher = "Pergamon Press"
}

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Bechstedt1992

F. Bechstedt, R. Del Sole, G. Cappellini, Lucia Reining
An efficient method for calculating quasiparticle energies in semiconductors
Solid State Communications 84, 765 - 770 (1992)
URL: http://www.sciencedirect.com/science/article/pii/003810989290476P
bibtex

@article{Bechstedt1992,
    author = "Bechstedt, F. and Sole, R. Del and Cappellini, G. and Reining, Lucia",
    title = "An efficient method for calculating quasiparticle energies in semiconductors",
    journal = "Solid State Communications",
    volume = "84",
    number = "7",
    pages = "765 - 770",
    year = "1992",
    issn = "0038-1098",
    doi = "https://doi.org/10.1016/0038-1098(92)90476-P",
    url = "http://www.sciencedirect.com/science/article/pii/003810989290476P"
}

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Becke1986

A. D. Becke
Density functional calculations of molecular bond energies
The Journal of Chemical Physics 84, 4524-4529 (1986)
URL: http://dx.doi.org/10.1063/1.450025
bibtex

@article{Becke1986,
    author = "Becke, A. D.",
    publisher = "AIP Publishing",
    doi = "10.1063/1.450025",
    title = "Density functional calculations of molecular bond energies",
    url = "http://dx.doi.org/10.1063/1.450025",
    journal = "The Journal of Chemical Physics",
    issn = "0021-9606, 1089-7690",
    number = "8",
    month = "April",
    volume = "84",
    source = "Crossref",
    year = "1986",
    pages = "4524-4529"
}

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Becke1986a

A. D. Becke
On the large-gradient behavior of the density functional exchange energy
The Journal of Chemical Physics 85, 7184-7187 (1986)
URL: https://doi.org/10.1063/1.451353
bibtex

@article{Becke1986a,
    author = "Becke, A. D.",
    title = "On the large-gradient behavior of the density functional exchange energy",
    journal = "The Journal of Chemical Physics",
    volume = "85",
    number = "12",
    pages = "7184-7187",
    year = "1986",
    doi = "10.1063/1.451353",
    URL = "https://doi.org/10.1063/1.451353"
}

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Becke1988

A. D. Becke
Density-functional exchange-energy approximation with correct asymptotic behavior
Phys. Rev. A 38, 3098-3100 (1988)
URL: http://dx.doi.org/10.1103/physreva.38.3098
bibtex

@article{Becke1988,
    author = "Becke, A. D.",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physreva.38.3098",
    title = "Density-functional exchange-energy approximation with correct asymptotic behavior",
    url = "http://dx.doi.org/10.1103/physreva.38.3098",
    journal = "Phys. Rev. A",
    issn = "0556-2791",
    number = "6",
    month = "September",
    volume = "38",
    source = "Crossref",
    year = "1988",
    pages = "3098-3100"
}

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Becke1990

A. D. Becke, K. E. Edgecombe
A simple measure of electron localization in atomic and molecular systems
The Journal of Chemical Physics 92, 5397-5403 (1990)
URL: https://doi.org/10.1063/1.458517
bibtex

@article{Becke1990,
    author = "Becke, A. D. and Edgecombe, K. E.",
    doi = "10.1063/1.458517",
    issn = "0021-9606, 1089-7690",
    journal = "The Journal of Chemical Physics",
    month = "May",
    number = "9",
    pages = "5397-5403",
    publisher = "AIP Publishing",
    source = "Crossref",
    title = "A simple measure of electron localization in atomic and molecular systems",
    url = "https://doi.org/10.1063/1.458517",
    volume = "92",
    year = "1990"
}

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Becke1997

Axel D. Becke
Density-functional thermochemistry. V. Systematic optimization of exchange-correlation functionals
The Journal of Chemical Physics 107, 8554-8560 (1997)
URL: http://dx.doi.org/10.1063/1.475007
bibtex

@article{Becke1997,
    author = "Becke, Axel D.",
    publisher = "AIP Publishing",
    doi = "10.1063/1.475007",
    title = "Density-functional thermochemistry. V. Systematic optimization of exchange-correlation functionals",
    url = "http://dx.doi.org/10.1063/1.475007",
    journal = "The Journal of Chemical Physics",
    issn = "0021-9606, 1089-7690",
    number = "20",
    month = "November",
    volume = "107",
    source = "Crossref",
    year = "1997",
    pages = "8554-8560"
}

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Becke2006

Axel D. Becke, Erin R. Johnson
A simple effective potential for exchange
The Journal of Chemical Physics 124, 221101 (2006)
URL: https://doi.org/10.1063/1.2213970
bibtex

@article{Becke2006,
    author = "Becke, Axel D. and Johnson, Erin R.",
    title = "A simple effective potential for exchange",
    journal = "The Journal of Chemical Physics",
    volume = "124",
    number = "22",
    pages = "221101",
    year = "2006",
    doi = "10.1063/1.2213970",
    URL = "https://doi.org/10.1063/1.2213970"
}

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Belinicher1980

V I Belinicher, B I Sturman
The photogalvanic effect in media lacking a center of symmetry
Soviet Physics Uspekhi 23, 199–223 (1980)
URL: https://doi.org/10.1070%2Fpu1980v023n03abeh004703
bibtex

@article{Belinicher1980,
    author = "Belinicher, V I and Sturman, B I",
    doi = "10.1070/pu1980v023n03abeh004703",
    journal = "Soviet Physics Uspekhi",
    month = "mar",
    number = "3",
    pages = "199–223",
    publisher = "{IOP} Publishing",
    title = "The photogalvanic effect in media lacking a center of symmetry",
    url = "https://doi.org/10.1070\%2Fpu1980v023n03abeh004703",
    volume = "23",
    year = "1980"
}

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Benedict1998

Lorin X. Benedict, Eric L. Shirley, Robert B. Bohn
Optical Absorption of Insulators and the Electron-Hole Interaction: An ab initio Calculation
Phys. Rev. Lett. 80, 4514-4517 (1998)
URL: https://doi.org/10.1103/physrevlett.80.4514
bibtex

@article{Benedict1998,
    author = "Benedict, Lorin X. and Shirley, Eric L. and Bohn, Robert B.",
    doi = "10.1103/physrevlett.80.4514",
    issn = "0031-9007, 1079-7114",
    journal = "Phys. Rev. Lett.",
    month = "May",
    number = "20",
    pages = "4514-4517",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Optical Absorption of Insulators and the Electron-Hole Interaction: An ab initio Calculation",
    url = "https://doi.org/10.1103/physrevlett.80.4514",
    volume = "80",
    year = "1998"
}

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Bengone2000

O. Bengone, M. Alouani, P. Blöchl, J. Hugel
Implementation of the projector augmented-wave LDA+U method: Application to the electronic structure of NiO
Phys. Rev. B 62, 16392-16401 (2000)
URL: https://doi.org/10.1103/physrevb.62.16392
bibtex

@article{Bengone2000,
    author = "Bengone, O. and Alouani, M. and Blöchl, P. and Hugel, J.",
    doi = "10.1103/physrevb.62.16392",
    issn = "0163-1829, 1095-3795",
    journal = "Phys. Rev. B",
    month = "December",
    number = "24",
    pages = "16392-16401",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Implementation of the projector augmented-wave {LDA+U} method: {Application} to the electronic structure of {NiO}",
    url = "https://doi.org/10.1103/physrevb.62.16392",
    volume = "62",
    year = "2000"
}

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Berendsen1984

Herman JC Berendsen, JPM van Postma, Wilfred F van Gunsteren, ARHJ DiNola, JR Haak
Molecular dynamics with coupling to an external bath
The Journal of chemical physics 81, 3684–3690 (1984)

bibtex

@article{Berendsen1984,
    author = "Berendsen, Herman JC and Postma, JPM van and van Gunsteren, Wilfred F and DiNola, ARHJ and Haak, JR",
    title = "Molecular dynamics with coupling to an external bath",
    journal = "The Journal of chemical physics",
    volume = "81",
    number = "8",
    pages = "3684--3690",
    year = "1984",
    publisher = "AIP"
}

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Berger2015

J. A. Berger
Fully Parameter-Free Calculation of Optical Spectra for Insulators, Semiconductors, and Metals from a Simple Polarization Functional
Phys. Rev. Lett. 115, 137402 (2015)
URL: https://link.aps.org/doi/10.1103/PhysRevLett.115.137402
bibtex

@article{Berger2015,
    author = "Berger, J. A.",
    title = "Fully Parameter-Free Calculation of Optical Spectra for Insulators, Semiconductors, and Metals from a Simple Polarization Functional",
    journal = "Phys. Rev. Lett.",
    volume = "115",
    issue = "13",
    pages = "137402",
    numpages = "5",
    year = "2015",
    month = "Sep",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevLett.115.137402",
    url = "https://link.aps.org/doi/10.1103/PhysRevLett.115.137402"
}

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Bergeron2016

Dominic Bergeron, A.-M. S. Tremblay
Algorithms for optimized maximum entropy and diagnostic tools for analytic continuation
Phys. Rev. E 94, 023303 (2016)
URL: https://doi.org/10.1103/physreve.94.023303
bibtex

@article{Bergeron2016,
    author = "Bergeron, Dominic and Tremblay, A.-M. S.",
    doi = "10.1103/physreve.94.023303",
    issn = "2470-0045, 2470-0053",
    journal = "Phys. Rev. E",
    month = "August",
    number = "2",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Algorithms for optimized maximum entropy and diagnostic tools for analytic continuation",
    url = "https://doi.org/10.1103/physreve.94.023303",
    volume = "94",
    year = "2016",
    pages = "023303"
}

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Bernasconi1995

M. Bernasconi, G. L. Chairotti, P. Focher, S. Scandolo, E. Tosatti, M. Parrinello
First-Principles-constant pressure molecular dynamics
J. Phys. Chem. Solids 56, 501-505 (1995)
URL: https://doi.org/10.1016/0022-3697(94)00228-2
bibtex

@article{Bernasconi1995,
    author = "Bernasconi, M. and Chairotti, G. L. and Focher, P. and Scandolo, S. and Tosatti, E. and Parrinello, M.",
    title = "First-Principles-constant pressure molecular dynamics",
    journal = "J. Phys. Chem. Solids",
    year = "1995",
    pages = "501-505",
    volume = "56",
    url = "https://doi.org/10.1016/0022-3697(94)00228-2"
}

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Berne1998

Classical and Quantum Dynamics in Condensed Phase Simulations
World Scientific, Singapore (1998)

bibtex

@book{Berne1998,
    editor = "Berne, B. J. and Ciccotti, G. and Cocker, D. F.",
    title = "Classical and Quantum Dynamics in Condensed Phase Simulations",
    publisher = "World Scientific, Singapore",
    year = "1998"
}

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Bhagavantam1964

S. Bhagavantam, P. V. Pantulu
Crystal symmetry and physical properties: Application of group theory
Proceedings of the Indian Academy of Sciences - Section A 60, 1–10 (1964)
URL: https://www.ias.ac.in/article/fulltext/seca/060/01/0001-0010
bibtex

@article{Bhagavantam1964,
    author = "Bhagavantam, S. and Pantulu, P. V.",
    title = "Crystal symmetry and physical properties: Application of group theory",
    journal = "Proceedings of the Indian Academy of Sciences - Section A",
    year = "1964",
    month = "Jul",
    day = "01",
    volume = "60",
    number = "1",
    pages = "1--10",
    abstract = "A group theoretical method given by one of us in earlier publications for studying the effect of crystal symmetry on physical properties is now extended to cover the galvanomagnetic, thermomagnetic and piezo-galvanomagnetic effects in single crystals. These effects have gained importance in semi-conductor physics and such studies are therefore of current interest and may be expected to yield valuable new information.",
    issn = "0370-0089",
    url = "https://www.ias.ac.in/article/fulltext/seca/060/01/0001-0010"
}

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Bieder2014

J. Bieder, B. Amadon
Thermodynamics of the α-γ transition in cerium from first principles
Phys. Rev. B 89, 195132 (2014)
URL: https://doi.org/10.1103/physrevb.89.195132
bibtex

@article{Bieder2014,
    author = "Bieder, J. and Amadon, B.",
    doi = "10.1103/physrevb.89.195132",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "May",
    number = "19",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Thermodynamics of the α-γ transition in cerium from first principles",
    url = "https://doi.org/10.1103/physrevb.89.195132",
    volume = "89",
    year = "2014",
    pages = "195132"
}

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Bitzek2006

Erik Bitzek, Pekka Koskinen, Franz Gähler, Michael Moseler, Peter Gumbsch
Structural Relaxation Made Simple
Phys. Rev. Lett. 97, 170201 (2006)
URL: https://link.aps.org/doi/10.1103/PhysRevLett.97.170201
bibtex

@article{Bitzek2006,
    author = "Bitzek, Erik and Koskinen, Pekka and Gähler, Franz and Moseler, Michael and Gumbsch, Peter",
    title = "Structural Relaxation Made Simple",
    journal = "Phys. Rev. Lett.",
    volume = "97",
    issue = "17",
    pages = "170201",
    numpages = "4",
    year = "2006",
    month = "Oct",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevLett.97.170201",
    url = "https://link.aps.org/doi/10.1103/PhysRevLett.97.170201"
}

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Blanchet2020

A. Blanchet, M. Torrent, J. Clérouin
Requirements for very high temperature Kohn–Sham DFT simulations and how to bypass them
Physics of Plasmas 27, 122706 (2020)
URL: http://dx.doi.org/10.1063/5.0016538
bibtex

@article{Blanchet2020,
    author = "Blanchet, A. and Torrent, M. and Clérouin, J.",
    doi = "10.1063/5.0016538",
    number = "12",
    pages = "122706",
    source = "Crossref",
    url = "http://dx.doi.org/10.1063/5.0016538",
    volume = "27",
    journal = "Physics of Plasmas",
    publisher = "AIP Publishing",
    title = "Requirements for very high temperature Kohn--Sham {DFT} simulations and how to bypass them",
    issn = "1070-664X, 1089-7674",
    year = "2020",
    month = "December"
}

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Blanchet2022

A. Blanchet, J. Clérouin, M. Torrent, F. Soubiran
Extended first-principles molecular dynamics model for high temperature simulations in the Abinit code: Application to warm dense aluminum
Computer Physics Communications 271, 108215 (2022)
URL: http://dx.doi.org/10.1016/j.cpc.2021.108215
bibtex

@article{Blanchet2022,
    author = "Blanchet, A. and Clérouin, J. and Torrent, M. and Soubiran, F.",
    doi = "10.1016/j.cpc.2021.108215",
    pages = "108215",
    source = "Crossref",
    url = "http://dx.doi.org/10.1016/j.cpc.2021.108215",
    volume = "271",
    journal = "Computer Physics Communications",
    publisher = "Elsevier BV",
    title = "Extended first-principles molecular dynamics model for high temperature simulations in the Abinit code: {Application} to warm dense aluminum",
    issn = "0010-4655",
    year = "2022",
    month = "February"
}

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Blanco1997

Miguel A. Blanco, M. Flórez, M. Bermejo
Evaluation of the rotation matrices in the basis of real spherical harmonics
J. Mol. Struct. THEOCHEM 419, 19-27 (1997)
URL: https://doi.org/10.1016/s0166-1280(97)00185-1
bibtex

@article{Blanco1997,
    author = "Blanco, Miguel A. and Flórez, M. and Bermejo, M.",
    title = "Evaluation of the rotation matrices in the basis of real spherical harmonics",
    journal = "J. Mol. Struct. THEOCHEM",
    volume = "419",
    number = "1-3",
    pages = "19-27",
    year = "1997",
    issn = "0166-1280",
    doi = "10.1016/s0166-1280(97)00185-1",
    url = "https://doi.org/10.1016/s0166-1280(97)00185-1",
    keywords = "Wigner functions, Real spherical harmonics, Electronic structure calculations, Rotation matrices",
    source = "Crossref",
    publisher = "Elsevier BV",
    month = "December"
}

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Blancoa1997

Miguel A. Blanco, M. Flórez, M. Bermejo
Evaluation of the rotation matrices in the basis of real spherical harmonics
J. Mol. Struct. THEOCHEM 419, 19-27 (1997)
URL: https://doi.org/10.1016/s0166-1280(97)00185-1
bibtex

@article{Blancoa1997,
    author = "Blanco, Miguel A. and Flórez, M. and Bermejo, M.",
    doi = "10.1016/s0166-1280(97)00185-1",
    issn = "0166-1280",
    journal = "J. Mol. Struct. THEOCHEM",
    month = "December",
    number = "1-3",
    pages = "19-27",
    publisher = "Elsevier BV",
    source = "Crossref",
    title = "Evaluation of the rotation matrices in the basis of real spherical harmonics",
    url = "https://doi.org/10.1016/s0166-1280(97)00185-1",
    volume = "419",
    year = "1997"
}

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Blanes2002

S. Blanes, P. C. Moan
Practical symplectic partitioned Runge–Kutta and Runge–Kutta–Nystrom methods
J. Comp. and Appl. Math. 142, 313-330 (2002)
URL: https://doi.org/10.1016/S0377-0427(01)00492-7
bibtex

@article{Blanes2002,
    author = "Blanes, S. and Moan, P. C.",
    title = "Practical symplectic partitioned Runge--Kutta and Runge--Kutta--Nystrom methods",
    journal = "J. Comp. and Appl. Math.",
    year = "2002",
    pages = "313-330",
    volume = "142",
    url = "https://doi.org/10.1016/S0377-0427(01)00492-7"
}

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Bloch1929

F. Bloch
Bemerkung zur Elektronentheorie des Ferromagnetismus und der elektrischen Leitfähigkeit
Zeitschrift für Physik 57, 545-555 (1929)
URL: https://doi.org/10.1007/BF01340281
bibtex

@article{Bloch1929,
    author = "Bloch, F.",
    title = "Bemerkung zur Elektronentheorie des Ferromagnetismus und der elektrischen Leitfähigkeit",
    journal = "Zeitschrift für Physik",
    volume = "57",
    number = "7",
    pages = "545-555",
    year = "1929",
    url = "https://doi.org/10.1007/BF01340281",
    doi = "10.1007/BF01340281"
}

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Bloechl1990

Peter E. Blöchl
Generalized separable potentials for electronic-structure calculations
Phys. Rev. B 41, 5414–5416 (1990)
URL: https://link.aps.org/doi/10.1103/PhysRevB.41.5414
bibtex

@article{Bloechl1990,
    author = "Blöchl, Peter E.",
    title = "Generalized separable potentials for electronic-structure calculations",
    journal = "Phys. Rev. B",
    volume = "41",
    issue = "8",
    pages = "5414--5416",
    numpages = "0",
    year = "1990",
    month = "Mar",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.41.5414",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.41.5414"
}

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Bloechl1994

Peter E. Blöchl
Projector augmented-wave method
Phys. Rev. B 50, 17953-17979 (1994)
URL: https://doi.org/10.1103/physrevb.50.17953
bibtex

@article{Bloechl1994,
    author = "Blöchl, Peter E.",
    doi = "10.1103/physrevb.50.17953",
    issn = "0163-1829, 1095-3795",
    journal = "Phys. Rev. B",
    month = "December",
    number = "24",
    pages = "17953-17979",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Projector augmented-wave method",
    url = "https://doi.org/10.1103/physrevb.50.17953",
    volume = "50",
    year = "1994"
}

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Bloechl1994a

Peter E. Blöchl, O. Jepsen, O. K. Andersen
Improved tetrahedron method for Brillouin-zone integrations
Phys. Rev. B 49, 16223-16233 (1994)
URL: https://doi.org/10.1103/physrevb.49.16223
bibtex

@article{Bloechl1994a,
    author = "Blöchl, Peter E. and Jepsen, O. and Andersen, O. K.",
    doi = "10.1103/physrevb.49.16223",
    issn = "0163-1829, 1095-3795",
    journal = "Phys. Rev. B",
    month = "June",
    number = "23",
    pages = "16223-16233",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Improved tetrahedron method for Brillouin-zone integrations",
    url = "https://doi.org/10.1103/physrevb.49.16223",
    volume = "49",
    year = "1994"
}

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Bockstedte1997

Michel Bockstedte, Alexander Kley, Jörg Neugebauer, Matthias Scheffler
Density-functional theory calculations for poly-atomic systems: Electronic structure, static and elastic properties and ab initio molecular dynamics
Comput. Phys. Commun. 107, 187-222 (1997)
URL: https://doi.org/10.1016/s0010-4655(97)00117-3
bibtex

@article{Bockstedte1997,
    author = "Bockstedte, Michel and Kley, Alexander and Neugebauer, Jörg and Scheffler, Matthias",
    doi = "10.1016/s0010-4655(97)00117-3",
    issn = "0010-4655",
    journal = "Comput. Phys. Commun.",
    month = "December",
    number = "1-3",
    pages = "187-222",
    publisher = "Elsevier BV",
    source = "Crossref",
    title = "Density-functional theory calculations for poly-atomic systems: {Electronic} structure, static and elastic properties and ab initio molecular dynamics",
    url = "https://doi.org/10.1016/s0010-4655(97)00117-3",
    volume = "107",
    year = "1997"
}

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Boehnke2011

Lewin Boehnke, Hartmut Hafermann, Michel Ferrero, Frank Lechermann, Olivier Parcollet
Orthogonal polynomial representation of imaginary-time Green’s functions
Phys. Rev. B 84, 075145 (2011)
URL: https://link.aps.org/doi/10.1103/PhysRevB.84.075145
bibtex

@article{Boehnke2011,
    author = "Boehnke, Lewin and Hafermann, Hartmut and Ferrero, Michel and Lechermann, Frank and Parcollet, Olivier",
    title = "Orthogonal polynomial representation of imaginary-time Green's functions",
    journal = "Phys. Rev. B",
    volume = "84",
    issue = "7",
    pages = "075145",
    numpages = "13",
    year = "2011",
    month = "Aug",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.84.075145",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.84.075145"
}

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Boese2000

A. Daniel Boese, Nikos L. Doltsinis, Nicholas C. Handy, Michiel Sprik
New generalized gradient approximation functionals
The Journal of Chemical Physics 112, 1670-1678 (2000)
URL: http://dx.doi.org/10.1063/1.480732
bibtex

@article{Boese2000,
    author = "Boese, A. Daniel and Doltsinis, Nikos L. and Handy, Nicholas C. and Sprik, Michiel",
    publisher = "AIP Publishing",
    doi = "10.1063/1.480732",
    title = "New generalized gradient approximation functionals",
    url = "http://dx.doi.org/10.1063/1.480732",
    journal = "The Journal of Chemical Physics",
    issn = "0021-9606, 1089-7690",
    number = "4",
    month = "January",
    volume = "112",
    source = "Crossref",
    year = "2000",
    pages = "1670-1678"
}

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Boese2001

A. Daniel Boese, Nicholas C. Handy
A new parametrization of exchange–correlation generalized gradient approximation functionals
The Journal of Chemical Physics 114, 5497-5503 (2001)
URL: http://dx.doi.org/10.1063/1.1347371
bibtex

@article{Boese2001,
    author = "Boese, A. Daniel and Handy, Nicholas C.",
    publisher = "AIP Publishing",
    doi = "10.1063/1.1347371",
    title = "A new parametrization of exchange--correlation generalized gradient approximation functionals",
    url = "http://dx.doi.org/10.1063/1.1347371",
    journal = "The Journal of Chemical Physics",
    issn = "0021-9606, 1089-7690",
    number = "13",
    month = "April",
    volume = "114",
    source = "Crossref",
    year = "2001",
    pages = "5497-5503"
}

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Boese2002

A. Daniel Boese, Nicholas C. Handy
New exchange-correlation density functionals: The role of the kinetic-energy density
The Journal of Chemical Physics 116, 9559-9569 (2002)
URL: http://dx.doi.org/10.1063/1.1476309
bibtex

@article{Boese2002,
    author = "Boese, A. Daniel and Handy, Nicholas C.",
    publisher = "AIP Publishing",
    doi = "10.1063/1.1476309",
    title = "New exchange-correlation density functionals: {The} role of the kinetic-energy density",
    url = "http://dx.doi.org/10.1063/1.1476309",
    journal = "The Journal of Chemical Physics",
    issn = "0021-9606, 1089-7690",
    number = "22",
    month = "June",
    volume = "116",
    source = "Crossref",
    year = "2002",
    pages = "9559-9569"
}

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Boese2003

A. Daniel Boese, Amalendu Chandra, Jan M. L. Martin, Dominik Marx
From ab initio quantum chemistry to molecular dynamics: The delicate case of hydrogen bonding in ammonia
The Journal of Chemical Physics 119, 5965-5980 (2003)
URL: http://dx.doi.org/10.1063/1.1599338
bibtex

@article{Boese2003,
    author = "Boese, A. Daniel and Chandra, Amalendu and Martin, Jan M. L. and Marx, Dominik",
    publisher = "AIP Publishing",
    doi = "10.1063/1.1599338",
    title = "From ab initio quantum chemistry to molecular dynamics: {The} delicate case of hydrogen bonding in ammonia",
    url = "http://dx.doi.org/10.1063/1.1599338",
    journal = "The Journal of Chemical Physics",
    issn = "0021-9606, 1089-7690",
    number = "12",
    month = "September",
    volume = "119",
    source = "Crossref",
    year = "2003",
    pages = "5965-5980"
}

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Boese2004

A. Daniel Boese, Jan M. L. Martin
Development of density functionals for thermochemical kinetics
The Journal of Chemical Physics 121, 3405-3416 (2004)
URL: http://dx.doi.org/10.1063/1.1774975
bibtex

@article{Boese2004,
    author = "Boese, A. Daniel and Martin, Jan M. L.",
    publisher = "AIP Publishing",
    doi = "10.1063/1.1774975",
    title = "Development of density functionals for thermochemical kinetics",
    url = "http://dx.doi.org/10.1063/1.1774975",
    journal = "The Journal of Chemical Physics",
    issn = "0021-9606, 1089-7690",
    number = "8",
    month = "August",
    volume = "121",
    source = "Crossref",
    year = "2004",
    pages = "3405-3416"
}

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Born1954

Max Born, Kun Huang
Dynamical Theory of Crystal Lattices
Oxford University Press (1954)

bibtex

@book{Born1954,
    author = "Born, Max and Huang, Kun",
    address = "Oxford",
    note = "",
    pages = "",
    publisher = "Oxford University Press",
    title = "Dynamical Theory of Crystal Lattices",
    year = "1954"
}

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Boronski1986

E. Boro'nski, R. M. Nieminen
Electron-positron density-functional theory
Phys. Rev. B 34, 3820-3831 (1986)
URL: https://doi.org/10.1103/physrevb.34.3820
bibtex

@article{Boronski1986,
    author = "Boro\'nski, E. and Nieminen, R. M.",
    doi = "10.1103/physrevb.34.3820",
    issn = "0163-1829",
    journal = "Phys. Rev. B",
    month = "September",
    number = "6",
    pages = "3820-3831",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Electron-positron density-functional theory",
    url = "https://doi.org/10.1103/physrevb.34.3820",
    volume = "34",
    year = "1986"
}

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Bottin2008

François Bottin, Stéphane Leroux, Andrew Knyazev, Gilles Zérah
Large-scale ab initio calculations based on three levels of parallelization
Computational Materials Science 42, 329-336 (2008)
URL: https://doi.org/10.1016/j.commatsci.2007.07.019
bibtex

@article{Bottin2008,
    author = "Bottin, François and Leroux, Stéphane and Knyazev, Andrew and Zérah, Gilles",
    doi = "10.1016/j.commatsci.2007.07.019",
    issn = "0927-0256",
    journal = "Computational Materials Science",
    month = "April",
    number = "2",
    pages = "329-336",
    publisher = "Elsevier BV",
    source = "Crossref",
    title = "Large-scale ab initio calculations based on three levels of parallelization",
    url = "https://doi.org/10.1016/j.commatsci.2007.07.019",
    volume = "42",
    year = "2008"
}

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Bottin2020

François Bottin, Jordan Bieder, Johann Bouchet
a-TDEP: Temperature Dependent Effective Potential for Abinit – Lattice dynamic properties including anharmonicity
Computer Physics Communications 254, 107301 (2020)
URL: http://dx.doi.org/10.1016/j.cpc.2020.107301
bibtex

@article{Bottin2020,
    author = "Bottin, François and Bieder, Jordan and Bouchet, Johann",
    doi = "10.1016/j.cpc.2020.107301",
    pages = "107301",
    source = "Crossref",
    url = "http://dx.doi.org/10.1016/j.cpc.2020.107301",
    volume = "254",
    journal = "Computer Physics Communications",
    publisher = "Elsevier BV",
    title = "a-TDEP: Temperature Dependent Effective Potential for Abinit -- Lattice dynamic properties including anharmonicity",
    issn = "0010-4655",
    year = "2020",
    month = "September"
}

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Bouchet2015

J. Bouchet, F. Bottin
Thermal evolution of vibrational properties of $\alpha$-U
Phys. Rev. B 92, 174108 (2015)
URL: https://link.aps.org/doi/10.1103/PhysRevB.92.174108
bibtex

@article{Bouchet2015,
    author = "Bouchet, J. and Bottin, F.",
    title = "Thermal evolution of vibrational properties of $\alpha$-U",
    journal = "Phys. Rev. B",
    volume = "92",
    issue = "17",
    pages = "174108",
    numpages = "6",
    year = "2015",
    month = "Nov",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.92.174108",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.92.174108"
}

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Bouchet2017

J. Bouchet, F. Bottin
High-temperature and high-pressure phase transitions in uranium
Phys. Rev. B 95, 054113 (2017)
URL: http://dx.doi.org/10.1103/physrevb.95.054113
bibtex

@article{Bouchet2017,
    author = "Bouchet, J. and Bottin, F.",
    title = "High-temperature and high-pressure phase transitions in uranium",
    journal = "Phys. Rev. B",
    volume = "95",
    issue = "5",
    pages = "054113",
    numpages = "6",
    year = "2017",
    month = "Feb",
    publisher = "American Physical Society",
    doi = "10.1103/physrevb.95.054113",
    url = "http://dx.doi.org/10.1103/physrevb.95.054113"
}

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Bouchet2019

J. Bouchet, F. Bottin, V. Recoules, F. Remus, G. Morard, R.M. Bolis, A. Benuzzi-Mounaix
Ab initio calculations of the B1-B2 phase transition in MgO
Phys. Rev. B 99, (2019)
URL: http://dx.doi.org/10.1103/physrevb.99.094113
bibtex

@article{Bouchet2019,
    author = "Bouchet, J. and Bottin, F. and Recoules, V. and Remus, F. and Morard, G. and Bolis, R.M. and Benuzzi-Mounaix, A.",
    doi = "10.1103/physrevb.99.094113",
    number = "9",
    source = "Crossref",
    url = "http://dx.doi.org/10.1103/physrevb.99.094113",
    volume = "99",
    journal = "Phys. Rev. B",
    publisher = "American Physical Society (APS)",
    title = "Ab initio calculations of the B1-B2 phase transition in MgO",
    issn = "2469-9950, 2469-9969",
    year = "2019",
    month = "March"
}

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Bousquet2011

Eric Bousquet, Nicola A. Spaldin, Kris T. Delaney
Unexpectedly Large Electronic Contribution to Linear Magnetoelectricity
Phys. Rev. Lett. 106, 107202 (2011)
URL: https://doi.org/10.1103/physrevlett.106.107202
bibtex

@article{Bousquet2011,
    author = "Bousquet, Eric and Spaldin, Nicola A. and Delaney, Kris T.",
    doi = "10.1103/physrevlett.106.107202",
    issn = "0031-9007, 1079-7114",
    journal = "Phys. Rev. Lett.",
    month = "March",
    number = "10",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Unexpectedly Large Electronic Contribution to Linear Magnetoelectricity",
    url = "https://doi.org/10.1103/physrevlett.106.107202",
    volume = "106",
    year = "2011",
    pages = "107202"
}

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Boyd2020

Robert W Boyd
Nonlinear optics
Academic press (2020)

bibtex

@book{Boyd2020,
    author = "Boyd, Robert W",
    title = "Nonlinear optics",
    year = "2020",
    publisher = "Academic press"
}

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Bradley1972

C.J. Bradley, A.P. Cracknell
The mathematical theory of symmetry in solids: representation theory for point groups and space groups
Oxford, Clarendon Press (1972)

bibtex

@book{Bradley1972,
    author = "Bradley, C.J. and Cracknell, A.P.",
    title = "The mathematical theory of symmetry in solids: representation theory for point groups and space groups",
    publisher = "Oxford, Clarendon Press",
    year = "1972"
}

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Bremond2012

Éric Brémond, Diane Pilard, Ilaria Ciofini, Henry Chermette, Carlo Adamo, Pietro Cortona
Generalized gradient exchange functionals based on the gradient-regulated connection: A new member of the TCA family
Theor Chem Acc 131, (2012)
URL: http://dx.doi.org/10.1007/s00214-012-1184-0
bibtex

@article{Bremond2012,
    author = "Brémond, Éric and Pilard, Diane and Ciofini, Ilaria and Chermette, Henry and Adamo, Carlo and Cortona, Pietro",
    publisher = "Springer Nature",
    doi = "10.1007/s00214-012-1184-0",
    title = "Generalized gradient exchange functionals based on the gradient-regulated connection: {A} new member of the {TCA} family",
    url = "http://dx.doi.org/10.1007/s00214-012-1184-0",
    journal = "Theor Chem Acc",
    issn = "1432-881X, 1432-2234",
    number = "3",
    month = "March",
    volume = "131",
    source = "Crossref",
    year = "2012"
}

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Brousseau-Couture2020

Gabriel Antonius Veronique Brousseau-Couture, Michel Cote
Temperature dependence of the topological phase transition of BiTeI from first principles
Phys. Rev. Res. 2, 023185–023202 (2020)
URL: https://journals.aps.org/prresearch/abstract/10.1103/PhysRevResearch.2.023185
bibtex

@article{Brousseau-Couture2020,
    author = "Veronique Brousseau-Couture, Gabriel Antonius and Cote, Michel",
    title = "{Temperature dependence of the topological phase transition of BiTeI from first principles}",
    journal = "Phys. Rev. Res.",
    volume = "2",
    issue = "2",
    pages = "023185--023202",
    numpages = "0",
    year = "2020",
    month = "May",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevResearch.2.023185",
    url = "https://journals.aps.org/prresearch/abstract/10.1103/PhysRevResearch.2.023185"
}

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Brouwer2021

Nils Brouwer, Vanina Recoules, Natalie Holzwarth, Marc Torrent
Calculation of optical properties with spin-orbit coupling for warm dense matter
Computer Physics Communications 266, 108029 (2021)

bibtex

@article{Brouwer2021,
    author = "Brouwer, Nils and Recoules, Vanina and Holzwarth, Natalie and Torrent, Marc",
    journal = "Computer Physics Communications",
    pages = "108029",
    title = "Calculation of optical properties with spin-orbit coupling for warm dense matter",
    volume = "266",
    year = "2021"
}

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Bruneval2006

Fabien Bruneval, Nathalie Vast, Lucia Reining
Effect of self-consistency on quasiparticles in solids
Phys. Rev. B 74, 045102 (2006)
URL: https://doi.org/10.1103/physrevb.74.045102
bibtex

@article{Bruneval2006,
    author = "Bruneval, Fabien and Vast, Nathalie and Reining, Lucia",
    doi = "10.1103/physrevb.74.045102",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "July",
    number = "4",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Effect of self-consistency on quasiparticles in solids",
    url = "https://doi.org/10.1103/physrevb.74.045102",
    volume = "74",
    year = "2006",
    pages = "045102"
}

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Bruneval2008

Fabien Bruneval, Xavier Gonze
Accurate GW self-energies in a plane-wave basis using only a few empty states: Towards large systems
Phys. Rev. B 78, 085125 (2008)
URL: https://doi.org/10.1103/physrevb.78.085125
bibtex

@article{Bruneval2008,
    author = "Bruneval, Fabien and Gonze, Xavier",
    doi = "10.1103/physrevb.78.085125",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "August",
    number = "8",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "{Accurate GW self}-energies in a plane-wave basis using only a few empty states: {Towards} large systems",
    url = "https://doi.org/10.1103/physrevb.78.085125",
    volume = "78",
    year = "2008",
    pages = "085125"
}

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Bruneval2012

Fabien Bruneval
Range-Separated Approach to the RPA Correlation Applied to the van der Waals Bond and to Diffusion of Defects
Phys. Rev. Lett. 108, 256403 (2012)
URL: https://doi.org/10.1103/physrevlett.108.256403
bibtex

@article{Bruneval2012,
    author = "Bruneval, Fabien",
    doi = "10.1103/physrevlett.108.256403",
    issn = "0031-9007, 1079-7114",
    journal = "Phys. Rev. Lett.",
    month = "June",
    number = "25",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Range-Separated Approach to the {RPA} Correlation Applied to the van der Waals Bond and to Diffusion of Defects",
    url = "https://doi.org/10.1103/physrevlett.108.256403",
    volume = "108",
    year = "2012",
    pages = "256403"
}

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Bruneval2014

Fabien Bruneval, Jean-Paul Crocombette, Xavier Gonze, Boris Dorado, Marc Torrent, François Jollet
Consistent treatment of charged systems within periodic boundary conditions: The projector augmented-wave and pseudopotential methods revisited
Phys. Rev. B 89, 045116 (2014)
URL: https://doi.org/10.1103/physrevb.89.045116
bibtex

@article{Bruneval2014,
    author = "Bruneval, Fabien and Crocombette, Jean-Paul and Gonze, Xavier and Dorado, Boris and Torrent, Marc and Jollet, François",
    doi = "10.1103/physrevb.89.045116",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "January",
    number = "4",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Consistent treatment of charged systems within periodic boundary conditions: {The} projector augmented-wave and pseudopotential methods revisited",
    url = "https://doi.org/10.1103/physrevb.89.045116",
    volume = "89",
    year = "2014",
    pages = "045116"
}

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Brunin2020

Guillaume Brunin, Henrique Pereira Coutada Miranda, Matteo Giantomassi, Miquel Royo, Massimiliano Stengel, Matthieu J. Verstraete, Xavier Gonze, Gian-Marco Rignanese, Geoffroy Hautier
Electron-Phonon beyond Fr"ohlich: Dynamical Quadrupoles in Polar and Covalent Solids
Phys. Rev. Lett. 125, 136601 (2020)
URL: https://link.aps.org/doi/10.1103/PhysRevLett.125.136601
bibtex

@article{Brunin2020,
    author = "Brunin, Guillaume and Miranda, Henrique Pereira Coutada and Giantomassi, Matteo and Royo, Miquel and Stengel, Massimiliano and Verstraete, Matthieu J. and Gonze, Xavier and Rignanese, Gian-Marco and Hautier, Geoffroy",
    title = {Electron-Phonon beyond Fr\"ohlich: Dynamical Quadrupoles in Polar and Covalent Solids},
    journal = "Phys. Rev. Lett.",
    volume = "125",
    issue = "13",
    pages = "136601",
    numpages = "6",
    year = "2020",
    month = "Sep",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevLett.125.136601",
    url = "https://link.aps.org/doi/10.1103/PhysRevLett.125.136601"
}

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Brunin2020b

Guillaume Brunin, Henrique Pereira Coutada Miranda, Matteo Giantomassi, Miquel Royo, Massimiliano Stengel, Matthieu J. Verstraete, Xavier Gonze, Gian-Marco Rignanese, Geoffroy Hautier
Phonon-limited electron mobility in Si, GaAs, and GaP with exact treatment of dynamical quadrupoles
Phys. Rev. B 102, 094308 (2020)
URL: https://link.aps.org/doi/10.1103/PhysRevB.102.094308
bibtex

@article{Brunin2020b,
    author = "Brunin, Guillaume and Miranda, Henrique Pereira Coutada and Giantomassi, Matteo and Royo, Miquel and Stengel, Massimiliano and Verstraete, Matthieu J. and Gonze, Xavier and Rignanese, Gian-Marco and Hautier, Geoffroy",
    title = "Phonon-limited electron mobility in Si, GaAs, and GaP with exact treatment of dynamical quadrupoles",
    journal = "Phys. Rev. B",
    volume = "102",
    issue = "9",
    pages = "094308",
    numpages = "16",
    year = "2020",
    month = "Sep",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.102.094308",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.102.094308"
}

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Bylander1990

D. M. Bylander, Leonard Kleinman, Seongbok Lee
Self-consistent calculations of the energy bands and bonding properties of $B_1$$_2$$C_3$
Phys. Rev. B 42, 1394–1403 (1990)
URL: https://link.aps.org/doi/10.1103/PhysRevB.42.1394
bibtex

@article{Bylander1990,
    author = "Bylander, D. M. and Kleinman, Leonard and Lee, Seongbok",
    title = "Self-consistent calculations of the energy bands and bonding properties of $B\_1$$\_2$$C\_3$",
    journal = "Phys. Rev. B",
    volume = "42",
    issue = "2",
    pages = "1394--1403",
    numpages = "0",
    year = "1990",
    month = "Jul",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.42.1394",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.42.1394"
}

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Caliste2008

D. Caliste, Y. Pouillon, M.J. Verstraete, V. Olevano, X. Gonze
Sharing electronic structure and crystallographic data with ETSF_IO
Computer Physics Communications 179, 748-758 (2008)
URL: http://dx.doi.org/10.1016/j.cpc.2008.05.007
bibtex

@article{Caliste2008,
    author = "Caliste, D. and Pouillon, Y. and Verstraete, M.J. and Olevano, V. and Gonze, X.",
    doi = "10.1016/j.cpc.2008.05.007",
    number = "10",
    pages = "748-758",
    source = "Crossref",
    url = "http://dx.doi.org/10.1016/j.cpc.2008.05.007",
    volume = "179",
    journal = "Computer Physics Communications",
    publisher = "Elsevier BV",
    title = "Sharing electronic structure and crystallographic data with {ETSF\\_IO}",
    issn = "0010-4655",
    year = "2008",
    month = "November"
}

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Calloni2005

A. Calloni, A. Dupasquier, R. Ferragut, P. Folegati, M. M. Iglesias, I. Makkonen, M. J. Puska
Positron localization effects on the Doppler broadening of the annihilation line: Aluminum as a case study
Phys. Rev. B 72, 054112 (2005)
URL: https://doi.org/10.1103/physrevb.72.054112
bibtex

@article{Calloni2005,
    author = "Calloni, A. and Dupasquier, A. and Ferragut, R. and Folegati, P. and Iglesias, M. M. and Makkonen, I. and Puska, M. J.",
    doi = "10.1103/physrevb.72.054112",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "August",
    number = "5",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Positron localization effects on the Doppler broadening of the annihilation line: {Aluminum} as a case study",
    url = "https://doi.org/10.1103/physrevb.72.054112",
    volume = "72",
    year = "2005",
    pages = "054112"
}

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Campillo1998

I. Campillo, J. M. Pitarke, A. G. Eguiluz
Electronic stopping power of aluminum crystal
Phys. Rev. B 58, 10307-10314 (1998)
URL: https://doi.org/10.1103/physrevb.58.10307
bibtex

@article{Campillo1998,
    author = "Campillo, I. and Pitarke, J. M. and Eguiluz, A. G.",
    doi = "10.1103/physrevb.58.10307",
    issn = "0163-1829, 1095-3795",
    journal = "Phys. Rev. B",
    month = "October",
    number = "16",
    pages = "10307-10314",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Electronic stopping power of aluminum crystal",
    url = "https://doi.org/10.1103/physrevb.58.10307",
    volume = "58",
    year = "1998"
}

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Cappellini1993

G. Cappellini, R. Del Sole, Lucia Reining, F. Bechstedt
Model dielectric function for semiconductors
Phys. Rev. B 47, 9892-9895 (1993)
URL: https://doi.org/10.1103/physrevb.47.9892
bibtex

@article{Cappellini1993,
    author = "Cappellini, G. and Del Sole, R. and Reining, Lucia and Bechstedt, F.",
    doi = "10.1103/physrevb.47.9892",
    issn = "0163-1829, 1095-3795",
    journal = "Phys. Rev. B",
    month = "April",
    number = "15",
    pages = "9892-9895",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Model dielectric function for semiconductors",
    url = "https://doi.org/10.1103/physrevb.47.9892",
    volume = "47",
    year = "1993"
}

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Caracas2006

Razvan Caracas, Ronald E Cohen
Theoretical determination of the Raman spectra of MgSiO$_3$ perovskite and post-perovskite at high pressure
Geophysical Research Letters 33, L12S05 (2006)
URL: https://doi.org/10.1029/2006GL025736
bibtex

@article{Caracas2006,
    author = "Caracas, Razvan and Cohen, Ronald E",
    title = "Theoretical determination of the Raman spectra of MgSiO$\_3$ perovskite and post-perovskite at high pressure",
    journal = "Geophysical Research Letters",
    volume = "33",
    pages = "L12S05",
    number = "12",
    year = "2006",
    url = "https://doi.org/10.1029/2006GL025736",
    doi = "doi.org/10.1029/2006GL025736",
    publisher = "Wiley Online Library"
}

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Caracas2007

Razvan Caracas, R. E. Cohen
Prediction of polar ordered oxynitride perovskites
Appl. Phys. Lett. 91, 092902 (2007)
URL: https://doi.org/10.1063/1.2776370
bibtex

@article{Caracas2007,
    author = "Caracas, Razvan and Cohen, R. E.",
    doi = "10.1063/1.2776370",
    issn = "0003-6951, 1077-3118",
    journal = "Appl. Phys. Lett.",
    month = "August",
    number = "9",
    pages = "092902",
    publisher = "AIP Publishing",
    source = "Crossref",
    title = "Prediction of polar ordered oxynitride perovskites",
    url = "https://doi.org/10.1063/1.2776370",
    volume = "91",
    year = "2007"
}

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Caracas2007a

Razvan Caracas, R. E. Cohen
Post-perovskite phase in selected sesquioxides from density-functional calculations
Phys. Rev. B 76, 184101 (2007)
URL: https://doi.org/10.1103/physrevb.76.184101
bibtex

@article{Caracas2007a,
    author = "Caracas, Razvan and Cohen, R. E.",
    doi = "10.1103/physrevb.76.184101",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "November",
    number = "18",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Post-perovskite phase in selected sesquioxides from density-functional calculations",
    url = "https://doi.org/10.1103/physrevb.76.184101",
    volume = "76",
    year = "2007",
    pages = "184101"
}

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Caracas2008

Razvan Caracas
Dynamical Instabilities of Ice X
Phys. Rev. Lett. 101, 085502 (2008)
URL: https://doi.org/10.1103/physrevlett.101.085502
bibtex

@article{Caracas2008,
    author = "Caracas, Razvan",
    doi = "10.1103/physrevlett.101.085502",
    issn = "0031-9007, 1079-7114",
    journal = "Phys. Rev. Lett.",
    month = "August",
    number = "8",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Dynamical Instabilities of Ice {X}",
    url = "https://doi.org/10.1103/physrevlett.101.085502",
    volume = "101",
    year = "2008",
    pages = "085502"
}

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Carrier2007

Pierre Carrier, Stefan Rohra, Andreas Görling
General treatment of the singularities in Hartree-Fock and exact-exchange Kohn-Sham methods for solids
Phys. Rev. B 75, 205126 (2007)
URL: https://link.aps.org/doi/10.1103/PhysRevB.75.205126
bibtex

@article{Carrier2007,
    author = "Carrier, Pierre and Rohra, Stefan and Görling, Andreas",
    title = "General treatment of the singularities in Hartree-Fock and exact-exchange Kohn-Sham methods for solids",
    journal = "Phys. Rev. B",
    volume = "75",
    issue = "20",
    pages = "205126",
    numpages = "10",
    year = "2007",
    month = "May",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.75.205126",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.75.205126"
}

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Casida1995

Mark E. Casida
Time-Dependent Density Functional Response Theory for Molecules
WORLD SCIENTIFIC (1995)isbn: 9789810224424, 9789812830586
URL: http://dx.doi.org/10.1142/9789812830586_0005
bibtex

@incollection{Casida1995,
    author = "Casida, Mark E.",
    doi = "10.1142/9789812830586\_0005",
    pages = "155-192",
    source = "Crossref",
    url = "http://dx.doi.org/10.1142/9789812830586\_0005",
    booktitle = "Recent Advances in Density Functional Methods",
    publisher = "WORLD SCIENTIFIC",
    title = "Time-Dependent Density Functional Response Theory for Molecules",
    issn = "2010-197X",
    isbn = "9789810224424, 9789812830586",
    year = "1995",
    month = "November"
}

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Casida1998

Mark E. Casida, Christine Jamorski, Kim C. Casida, Dennis R. Salahub
Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization threshold
The Journal of Chemical Physics 108, 4439-4449 (1998)
URL: https://doi.org/10.1063/1.475855
bibtex

@article{Casida1998,
    author = "Casida, Mark E. and Jamorski, Christine and Casida, Kim C. and Salahub, Dennis R.",
    doi = "10.1063/1.475855",
    issn = "0021-9606, 1089-7690",
    journal = "The Journal of Chemical Physics",
    month = "March",
    number = "11",
    pages = "4439-4449",
    publisher = "AIP Publishing",
    source = "Crossref",
    title = "Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: {Characterization} and correction of the time-dependent local density approximation ionization threshold",
    url = "https://doi.org/10.1063/1.475855",
    volume = "108",
    year = "1998"
}

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Casida1998a

Mark E. Casida, Kim C. Casida, Dennis R. Salahub
Excited-state potential energy curves from time-dependent density-functional theory: A cross section of formaldehyde’s 1A1 manifold
International Journal of Quantum Chemistry 70, 933–941 (1998)
URL: https://doi.org/10.1002/(SICI)1097-461X(1998)70:⅘%3C933::AID-QUA39%3E3.0.CO;2-Z
bibtex

@article{Casida1998a,
    author = "Casida, Mark E. and Casida, Kim C. and Salahub, Dennis R.",
    title = "Excited-state potential energy curves from time-dependent density-functional theory: A cross section of formaldehyde's 1A1 manifold",
    journal = "International Journal of Quantum Chemistry",
    volume = "70",
    number = "4-5",
    publisher = "John Wiley \& Sons, Inc.",
    issn = "1097-461X",
    url = "https://doi.org/10.1002/(SICI)1097-461X(1998)70:4/5\%3C933::AID-QUA39\%3E3.0.CO;2-Z",
    pages = "933--941",
    keywords = "time-dependent density-functional theory, excited state surfaces, avoided crossings",
    year = "1998"
}

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Castellano2020

Aloïs Castellano, François Bottin, Boris Dorado, Johann Bouchet
Thermodynamic stabilization of $\gamma$$-$U$-$Mo alloys: Effect of Mo content and temperature
Phys. Rev. B 101, (2020)
URL: http://dx.doi.org/10.1103/physrevb.101.184111
bibtex

@article{Castellano2020,
    author = "Castellano, Aloïs and Bottin, François and Dorado, Boris and Bouchet, Johann",
    doi = "10.1103/physrevb.101.184111",
    number = "18",
    source = "Crossref",
    url = "http://dx.doi.org/10.1103/physrevb.101.184111",
    volume = "101",
    journal = "Phys. Rev. B",
    publisher = "American Physical Society (APS)",
    title = "Thermodynamic stabilization of $\gamma$$-$U$-$Mo alloys: Effect of Mo content and temperature",
    issn = "2469-9950, 2469-9969",
    year = "2020",
    month = "May"
}

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Cazzaniga2010

Marco Cazzaniga, Lucia Caramella, Nicola Manini, Giovanni Onida
Ab initio intraband contributions to the optical properties of metals
Phys. Rev. B 82, 035104 (2010)
URL: http://link.aps.org/doi/10.1103/PhysRevB.82.035104
bibtex

@article{Cazzaniga2010,
    Author = "Cazzaniga, Marco and Caramella, Lucia and Manini, Nicola and Onida, Giovanni",
    Journal = "Phys. Rev. B",
    Pages = "035104",
    Title = "Ab initio intraband contributions to the optical properties of metals",
    Volume = "82",
    Year = "2010",
    url = "http://link.aps.org/doi/10.1103/PhysRevB.82.035104"
}

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Ceperley1980

D. M. Ceperley, B. J. Alder
Ground State of the Electron Gas by a Stochastic Method
Phys. Rev. Lett. 45, 566–569 (1980)
URL: https://link.aps.org/doi/10.1103/PhysRevLett.45.566
bibtex

@article{Ceperley1980,
    author = "Ceperley, D. M. and Alder, B. J.",
    title = "Ground State of the Electron Gas by a Stochastic Method",
    journal = "Phys. Rev. Lett.",
    volume = "45",
    issue = "7",
    pages = "566--569",
    numpages = "0",
    year = "1980",
    month = "Aug",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevLett.45.566",
    url = "https://link.aps.org/doi/10.1103/PhysRevLett.45.566"
}

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Ceresoli2006

Davide Ceresoli, T. Thonhauser, David Vanderbilt, R. Resta
Orbital magnetization in crystalline solids: Multi-band insulators, Chern insulators, and metals
Phys. Rev. B 74, 024408 (2006)
URL: https://doi.org/10.1103/physrevb.74.024408
bibtex

@article{Ceresoli2006,
    author = "Ceresoli, Davide and Thonhauser, T. and Vanderbilt, David and Resta, R.",
    journal = "Phys. Rev. B",
    pages = "024408",
    title = "Orbital magnetization in crystalline solids: {Multi-band} insulators, Chern insulators, and metals",
    volume = "74",
    year = "2006",
    url = "https://doi.org/10.1103/physrevb.74.024408",
    doi = "10.1103/physrevb.74.024408",
    number = "2",
    source = "Crossref",
    publisher = "American Physical Society (APS)",
    issn = "1098-0121, 1550-235X",
    month = "July"
}

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Ceresoli2010

D. Ceresoli, N. Marzari, M. G. Lopez, T. Thonhauser
Ab initio converse NMR approach for pseudopotentials
Physical Review B 81, (2010)
URL: http://dx.doi.org/10.1103/physrevb.81.184424
bibtex

@article{Ceresoli2010,
    author = "Ceresoli, D. and Marzari, N. and Lopez, M. G. and Thonhauser, T.",
    doi = "10.1103/physrevb.81.184424",
    number = "18",
    source = "Crossref",
    url = "http://dx.doi.org/10.1103/physrevb.81.184424",
    volume = "81",
    journal = "Physical Review B",
    publisher = "American Physical Society (APS)",
    title = "Ab initio converse NMR approach for pseudopotentials",
    issn = "1098-0121, 1550-235X",
    year = "2010",
    month = "May"
}

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Cheetham1983

A. K. Cheetham, D. A. O. Hope
Magnetic ordering and exchange effects in the antiferromagnetic solid solutions Mn$_x$Ni$_1$$_-$$_x$O
Phys. Rev. B 27, 6964–6967 (1983)
URL: https://link.aps.org/doi/10.1103/PhysRevB.27.6964
bibtex

@article{Cheetham1983,
    author = "Cheetham, A. K. and Hope, D. A. O.",
    title = "Magnetic ordering and exchange effects in the antiferromagnetic solid solutions Mn$\_{x}$Ni$\_1$$\_-$$\_x$O",
    journal = "Phys. Rev. B",
    volume = "27",
    issue = "11",
    pages = "6964--6967",
    numpages = "0",
    year = "1983",
    month = "Jun",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.27.6964",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.27.6964"
}

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Chelikowsky2000

James R Chelikowsky
The pseudopotential-density functional method applied to nanostructures
Journal of Physics D: Applied Physics 33, R33 (2000)
URL: http://stacks.iop.org/0022-3727/33/i=8/a=201
bibtex

@article{Chelikowsky2000,
    author = "Chelikowsky, James R",
    title = "The pseudopotential-density functional method applied to nanostructures",
    journal = "Journal of Physics D: Applied Physics",
    year = "2000",
    pages = "R33",
    volume = "33",
    number = "8",
    abstract = "In this review, I will describe the combination of pseudopotentials and density functional theory to determine the electronic structure of matter. This combination, called the pseudopotential-density functional method (PDFM), represents the most popular technique for examining a wide range of structural and electronic properties. I will illustrate applications of the PDFM to problems of current interest: nanostructures and other complex confined systems.",
    url = "http://stacks.iop.org/0022-3727/33/i=8/a=201"
}

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Chen2015

Wei Chen, Alfredo Pasquarello
Accurate band gaps of extended systems via efficient vertex corrections in $GW$
Phys. Rev. B 92, 041115 (2015)
URL: https://link.aps.org/doi/10.1103/PhysRevB.92.041115
bibtex

@article{Chen2015,
    author = "Chen, Wei and Pasquarello, Alfredo",
    title = "Accurate band gaps of extended systems via efficient vertex corrections in $GW$",
    journal = "Phys. Rev. B",
    volume = "92",
    issue = "4",
    pages = "041115",
    numpages = "5",
    year = "2015",
    month = "Jul",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.92.041115",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.92.041115"
}

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Chen2016

Wei Chen, Francesco Ambrosio, Giacomo Miceli, Alfredo Pasquarello
Ab initio Electronic Structure of Liquid Water
Phys. Rev. Lett. 117, 186401 (2016)
URL: https://link.aps.org/doi/10.1103/PhysRevLett.117.186401
bibtex

@article{Chen2016,
    author = "Chen, Wei and Ambrosio, Francesco and Miceli, Giacomo and Pasquarello, Alfredo",
    title = "Ab initio Electronic Structure of Liquid Water",
    journal = "Phys. Rev. Lett.",
    volume = "117",
    issue = "18",
    pages = "186401",
    numpages = "6",
    year = "2016",
    month = "Oct",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevLett.117.186401",
    url = "https://link.aps.org/doi/10.1103/PhysRevLett.117.186401"
}

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Chen2016a

Hanghui Chen, Andrew J. Millis
Spin-density functional theories and their $+U$ and $+J$ extensions: A comparative study of transition metals and transition metal oxides
Phys. Rev. B 93, 045133 (2016)
URL: https://link.aps.org/doi/10.1103/PhysRevB.93.045133
bibtex

@article{Chen2016a,
    author = "Chen, Hanghui and Millis, Andrew J.",
    title = "Spin-density functional theories and their $+U$ and $+J$ extensions: A comparative study of transition metals and transition metal oxides",
    journal = "Phys. Rev. B",
    volume = "93",
    issue = "4",
    pages = "045133",
    numpages = "8",
    year = "2016",
    month = "Jan",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.93.045133",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.93.045133"
}

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Cococcioni2002

M. Cococcioni
A LDA+U study of selected iron compounds
SISSA (2002)
URL: https://iris.sissa.it/handle/20.500.11767/3939#
bibtex

@PHDTHESIS{Cococcioni2002,
    author = "Cococcioni, M.",
    title = "A LDA+U study of selected iron compounds",
    school = "SISSA",
    year = "2002",
    owner = "amadonb",
    timestamp = "2018.06.12",
    url = "https://iris.sissa.it/handle/20.500.11767/3939\#"
}

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Cococcioni2005

Matteo Cococcioni, Stefano de Gironcoli
Linear response approach to the calculation of the effective interaction parameters in the LDA+U method
Phys. Rev. B 71, 035105 (2005)
URL: https://doi.org/10.1103/physrevb.71.035105
bibtex

@article{Cococcioni2005,
    author = "Cococcioni, Matteo and de Gironcoli, Stefano",
    doi = "10.1103/physrevb.71.035105",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "January",
    number = "3",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Linear response approach to the calculation of the effective interaction parameters in the LDA+U method",
    url = "https://doi.org/10.1103/physrevb.71.035105",
    volume = "71",
    year = "2005",
    pages = "035105"
}

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Coh2023

Sinisa Coh
Classification of Materials with Phonon Angular Momentum and Microscopic Origin of Angular Momentum
Phys. Rev. B 108, 134307 (2023)
DOI: https://doi.org/10.1103/PhysRevB.108.134307
bibtex

@article{Coh2023,
    author = "Coh, Sinisa",
    title = "Classification of Materials with Phonon Angular Momentum and Microscopic Origin of Angular Momentum",
    year = "2023",
    journal = "Phys. Rev. B",
    volume = "108",
    number = "13",
    pages = "134307",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.108.134307"
}

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Cohen1988

Marvin L. Cohen, James R. Chelikowsky
Electronic Structure and Optical Properties of Semiconductors
Springer Berlin Heidelberg (1988)isbn: 9783642970825, 9783642970801
URL: https://doi.org/10.1007/978-3-642-97080-1
bibtex

@book{Cohen1988,
    author = "Cohen, Marvin L. and Chelikowsky, James R.",
    title = "Electronic Structure and Optical Properties of Semiconductors",
    volume = "75",
    year = "1988",
    publisher = "Springer Berlin Heidelberg",
    isbn = "9783642970825, 9783642970801",
    source = "Crossref",
    issn = "0171-1873",
    doi = "10.1007/978-3-642-97080-1",
    url = "https://doi.org/10.1007/978-3-642-97080-1"
}

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Cohen2000

Aron J Cohen, Nicholas C Handy
Assessment of exchange correlation functionals
Chemical Physics Letters 316, 160-166 (2000)
URL: http://dx.doi.org/10.1016/s0009-2614(99)01273-7
bibtex

@article{Cohen2000,
    author = "Cohen, Aron J and Handy, Nicholas C",
    publisher = "Elsevier BV",
    doi = "10.1016/s0009-2614(99)01273-7",
    title = "Assessment of exchange correlation functionals",
    url = "http://dx.doi.org/10.1016/s0009-2614(99)01273-7",
    journal = "Chemical Physics Letters",
    issn = "0009-2614",
    number = "1-2",
    month = "January",
    volume = "316",
    source = "Crossref",
    year = "2000",
    pages = "160-166"
}

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Cohen2001

Aron J. Cohen, Nicholas C. Handy
Dynamic correlation
Molecular Physics 99, 607-615 (2001)
URL: http://dx.doi.org/10.1080/00268970010023435
bibtex

@article{Cohen2001,
    author = "Cohen, Aron J. and Handy, Nicholas C.",
    publisher = "Informa UK Limited",
    doi = "10.1080/00268970010023435",
    title = "Dynamic correlation",
    url = "http://dx.doi.org/10.1080/00268970010023435",
    journal = "Molecular Physics",
    issn = "0026-8976, 1362-3028",
    number = "7",
    month = "April",
    volume = "99",
    source = "Crossref",
    year = "2001",
    pages = "607-615"
}

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Coleman2015

Piers Coleman
Introduction to Many-Body Physics
Cambridge University Press (2015)isbn: 9781139020916
URL: https://doi.org/10.1017/cbo9781139020916
bibtex

@book{Coleman2015,
    author = "Coleman, Piers",
    doi = "10.1017/cbo9781139020916",
    publisher = "Cambridge University Press",
    source = "Crossref",
    title = "Introduction to Many-Body Physics",
    url = "https://doi.org/10.1017/cbo9781139020916",
    year = "2015",
    isbn = "9781139020916"
}

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Colombo1991

L. Colombo, R. Resta, S. Baroni
Valence-band offsets at strained Si/Ge interfaces
Phys. Rev. B 44, 5572–5579 (1991)
URL: https://link.aps.org/doi/10.1103/PhysRevB.44.5572
bibtex

@article{Colombo1991,
    author = "Colombo, L. and Resta, R. and Baroni, S.",
    title = "Valence-band offsets at strained Si/Ge interfaces",
    journal = "Phys. Rev. B",
    volume = "44",
    issue = "11",
    pages = "5572--5579",
    numpages = "0",
    year = "1991",
    month = "Sep",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.44.5572",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.44.5572"
}

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Constantin2009

Lucian A. Constantin, Adrienn Ruzsinszky, John P. Perdew
Exchange-correlation energy functional based on the Airy-gas reference system
Phys. Rev. B 80, 035125 (2009)
URL: http://dx.doi.org/10.1103/physrevb.80.035125
bibtex

@article{Constantin2009,
    author = "Constantin, Lucian A. and Ruzsinszky, Adrienn and Perdew, John P.",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevb.80.035125",
    title = "Exchange-correlation energy functional based on the Airy-gas reference system",
    url = "http://dx.doi.org/10.1103/physrevb.80.035125",
    journal = "Phys. Rev. B",
    issn = "1098-0121, 1550-235X",
    number = "3",
    month = "July",
    volume = "80",
    source = "Crossref",
    year = "2009",
    pages = "035125"
}

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Constantin2011

Lucian A. Constantin, E. Fabiano, S. Laricchia, F. Della Sala
Semiclassical Neutral Atom as a Reference System in Density Functional Theory
Phys. Rev. Lett. 106, 186406 (2011)
URL: http://dx.doi.org/10.1103/physrevlett.106.186406
bibtex

@article{Constantin2011,
    author = "Constantin, Lucian A. and Fabiano, E. and Laricchia, S. and Della Sala, F.",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevlett.106.186406",
    title = "Semiclassical Neutral Atom as a Reference System in Density Functional Theory",
    url = "http://dx.doi.org/10.1103/physrevlett.106.186406",
    journal = "Phys. Rev. Lett.",
    issn = "0031-9007, 1079-7114",
    number = "18",
    month = "May",
    volume = "106",
    source = "Crossref",
    year = "2011",
    pages = "186406"
}

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Cooper2010

Valentino R. Cooper
Van der Waals density functional: An appropriate exchange functional
Phys. Rev. B 81, 161104 (2010)
URL: http://dx.doi.org/10.1103/physrevb.81.161104
bibtex

@article{Cooper2010,
    author = "Cooper, Valentino R.",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevb.81.161104",
    title = "Van der {Waals} density functional: {An} appropriate exchange functional",
    url = "http://dx.doi.org/10.1103/physrevb.81.161104",
    journal = "Phys. Rev. B",
    issn = "1098-0121, 1550-235X",
    number = "16",
    month = "April",
    volume = "81",
    source = "Crossref",
    year = "2010",
    pages = "161104"
}

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Cortona2012

Pietro Cortona
Note: Theoretical mixing coefficients for hybrid functionals
The Journal of Chemical Physics 136, 086101 (2012)
URL: http://dx.doi.org/10.1063/1.3690462
bibtex

@article{Cortona2012,
    author = "Cortona, Pietro",
    publisher = "AIP Publishing",
    doi = "10.1063/1.3690462",
    title = "Note: {Theoretical} mixing coefficients for hybrid functionals",
    url = "http://dx.doi.org/10.1063/1.3690462",
    journal = "The Journal of Chemical Physics",
    issn = "0021-9606, 1089-7690",
    number = "8",
    month = "February",
    volume = "136",
    source = "Crossref",
    year = "2012",
    pages = "086101"
}

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Czyzyk1994

M. T. Czyżyk, G. A. Sawatzky
Local-density functional and on-site correlations: The electronic structure of La2CuO4 and LaCuO3
Phys. Rev. B 49, 14211-14228 (1994)
URL: https://doi.org/10.1103/physrevb.49.14211
bibtex

@article{Czyzyk1994,
    author = "Czyżyk, M. T. and Sawatzky, G. A.",
    doi = "10.1103/physrevb.49.14211",
    issn = "0163-1829, 1095-3795",
    journal = "Phys. Rev. B",
    month = "May",
    number = "20",
    pages = "14211-14228",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Local-density functional and on-site correlations: The electronic structure of La2CuO4 and LaCuO3",
    url = "https://doi.org/10.1103/physrevb.49.14211",
    volume = "49",
    year = "1994"
}

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Dahlke2005

Erin E. Dahlke, Donald G. Truhlar
Improved Density Functionals for Water
J. Phys. Chem. B 109, 15677-15683 (2005)
DOI: https://doi.org/10.1021/jp052436c
bibtex

@article{Dahlke2005,
    author = "Dahlke, Erin E. and Truhlar, Donald G.",
    publisher = "American Chemical Society (ACS)",
    doi = "10.1021/jp052436c",
    title = "Improved Density Functionals for Water",
    journal = "J. Phys. Chem. B",
    issn = "1520-6106, 1520-5207",
    number = "33",
    month = "August",
    volume = "109",
    source = "Crossref",
    year = "2005",
    pages = "15677-15683"
}

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Damle2015

Anil Damle, Lin Lin, Lexing Ying
Compressed representation of Kohn–Sham orbitals via selected columns of the density matrix
Journal of Chemical Theory and Computation 11, 1463–1469 (2015)

bibtex

@article{Damle2015,
    author = "Damle, Anil and Lin, Lin and Ying, Lexing",
    title = "Compressed representation of Kohn--Sham orbitals via selected columns of the density matrix",
    journal = "Journal of Chemical Theory and Computation",
    volume = "11",
    number = "4",
    pages = "1463--1469",
    year = "2015",
    publisher = "ACS Publications"
}

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Damle2017

Anil Damle, Lin Lin, Lexing Ying
SCDM-k: Localized orbitals for solids via selected columns of the density matrix
Journal of Computational Physics 334, 1–15 (2017)

bibtex

@article{Damle2017,
    author = "Damle, Anil and Lin, Lin and Ying, Lexing",
    title = "SCDM-k: Localized orbitals for solids via selected columns of the density matrix",
    journal = "Journal of Computational Physics",
    volume = "334",
    pages = "1--15",
    year = "2017",
    publisher = "Elsevier"
}

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Damle2018

Anil Damle, Lin Lin
Disentanglement via entanglement: A unified method for Wannier localization
Multiscale Modeling \& Simulation 16, 1392–1410 (2018)

bibtex

@article{Damle2018,
    author = "Damle, Anil and Lin, Lin",
    title = "Disentanglement via entanglement: A unified method for Wannier localization",
    journal = "Multiscale Modeling \\& Simulation",
    volume = "16",
    number = "3",
    pages = "1392--1410",
    year = "2018",
    publisher = "SIAM"
}

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Daubechies1992

Ingrid Daubechies
Ten Lectures on Wavelets
Society for Industrial and Applied Mathematics (1992)isbn: 9780898712742, 9781611970104
URL: https://doi.org/10.1137/1.9781611970104
bibtex

@book{Daubechies1992,
    author = "Daubechies, Ingrid",
    title = "Ten Lectures on Wavelets",
    isbn = "9780898712742, 9781611970104",
    lccn = "lc92013201",
    series = "CBMS-NSF Regional Conference Series in Applied Mathematics",
    url = "https://doi.org/10.1137/1.9781611970104",
    year = "1992",
    publisher = "Society for Industrial and Applied Mathematics",
    doi = "10.1137/1.9781611970104",
    source = "Crossref",
    month = "January"
}

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DeGironcoli1995

Stefano de Gironcoli
Lattice dynamics of metals from density-functional perturbation theory
Phys. Rev. B 51, 6773–6776 (1995)
URL: https://link.aps.org/doi/10.1103/PhysRevB.51.6773
bibtex

@article{DeGironcoli1995,
    author = "de Gironcoli, Stefano",
    title = "Lattice dynamics of metals from density-functional perturbation theory",
    journal = "Phys. Rev. B",
    volume = "51",
    issue = "10",
    pages = "6773--6776",
    numpages = "0",
    year = "1995",
    month = "Mar",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.51.6773",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.51.6773"
}

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DePristo1987

Andrew E. DePristo, Joel D. Kress
Rational function representation for accurate exchange energy functionals
The Journal of Chemical Physics 86, 1425-1428 (1987)
URL: http://dx.doi.org/10.1063/1.452230
bibtex

@article{DePristo1987,
    author = "DePristo, Andrew E. and Kress, Joel D.",
    publisher = "AIP Publishing",
    doi = "10.1063/1.452230",
    title = "Rational function representation for accurate exchange energy functionals",
    url = "http://dx.doi.org/10.1063/1.452230",
    journal = "The Journal of Chemical Physics",
    issn = "0021-9606, 1089-7690",
    number = "3",
    month = "February",
    volume = "86",
    source = "Crossref",
    year = "1987",
    pages = "1425-1428"
}

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Dederichs1984

P. H. Dederichs, S. Bl"ugel, R. Zeller, H. Akai
Ground States of Constrained Systems: Application to Cerium Impurities
Phys. Rev. Lett. 53, 2512–2515 (1984)
URL: https://link.aps.org/doi/10.1103/PhysRevLett.53.2512
bibtex

@article{Dederichs1984,
    author = {Dederichs, P. H. and Bl\"ugel, S. and Zeller, R. and Akai, H.},
    title = "Ground States of Constrained Systems: Application to Cerium Impurities",
    journal = "Phys. Rev. Lett.",
    volume = "53",
    issue = "26",
    pages = "2512--2515",
    numpages = "0",
    year = "1984",
    month = "Dec",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevLett.53.2512",
    url = "https://link.aps.org/doi/10.1103/PhysRevLett.53.2512"
}

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Depondt2009

Ph Depondt, FG Mertens
Spin dynamics simulations of two-dimensional clusters with Heisenberg and dipole–dipole interactions
Journal of Physics: Condensed Matter 21, 336005 (2009)

bibtex

@article{Depondt2009,
    author = "Depondt, Ph and Mertens, FG",
    title = "Spin dynamics simulations of two-dimensional clusters with Heisenberg and dipole--dipole interactions",
    journal = "Journal of Physics: Condensed Matter",
    volume = "21",
    number = "33",
    pages = "336005",
    year = "2009",
    publisher = "IOP Publishing"
}

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Dewaele2008

Agnès Dewaele, Marc Torrent, Paul Loubeyre, Mohamed Mezouar
Compression curves of transition metals in the Mbar range: Experiments and projector augmented-wave calculations
Phys. Rev. B 78, (2008)
URL: http://dx.doi.org/10.1103/physrevb.78.104102
bibtex

@article{Dewaele2008,
    author = "Dewaele, Agnès and Torrent, Marc and Loubeyre, Paul and Mezouar, Mohamed",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevb.78.104102",
    title = "Compression curves of transition metals in the Mbar range: {Experiments} and projector augmented-wave calculations",
    url = "http://dx.doi.org/10.1103/physrevb.78.104102",
    journal = "Phys. Rev. B",
    issn = "1098-0121, 1550-235X",
    number = "10",
    month = "September",
    volume = "78",
    source = "Crossref",
    year = "2008"
}

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Dion2004

M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, B. I. Lundqvist
Van der Waals Density Functional for General Geometries
Phys. Rev. Lett. 92, 246401 (2004)
URL: https://doi.org/10.1103/physrevlett.92.246401
bibtex

@article{Dion2004,
    author = "Dion, M. and Rydberg, H. and Schröder, E. and Langreth, D. C. and Lundqvist, B. I.",
    doi = "10.1103/physrevlett.92.246401",
    issn = "0031-9007, 1079-7114",
    journal = "Phys. Rev. Lett.",
    month = "June",
    number = "24",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Van der Waals Density Functional for General Geometries",
    url = "https://doi.org/10.1103/physrevlett.92.246401",
    volume = "92",
    year = "2004",
    pages = "246401"
}

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Dirac1930

P. A. M. Dirac
Note on Exchange Phenomena in the Thomas Atom
Math. Proc. Camb. Phil. Soc. 26, 376 (1930)
URL: http://dx.doi.org/10.1017/s0305004100016108
bibtex

@article{Dirac1930,
    author = "Dirac, P. A. M.",
    publisher = "Cambridge University Press (CUP)",
    doi = "10.1017/s0305004100016108",
    title = "Note on Exchange Phenomena in the {Thomas} Atom",
    url = "http://dx.doi.org/10.1017/s0305004100016108",
    journal = "Math. Proc. Camb. Phil. Soc.",
    issn = "0305-0041, 1469-8064",
    number = "03",
    month = "July",
    volume = "26",
    source = "Crossref",
    year = "1930",
    pages = "376"
}

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Djani2012

Hania Djani, Eric Bousquet, Abdelhafid Kellou, Philippe Ghosez
First-principles study of the ferroelectric Aurivillius phase Bi$_2$WO$_6$
Phys. Rev. B 86, 054107 (2012)
URL: http://dx.doi.org/10.1103/physrevb.86.054107
bibtex

@article{Djani2012,
    author = "Djani, Hania and Bousquet, Eric and Kellou, Abdelhafid and Ghosez, Philippe",
    doi = "10.1103/physrevb.86.054107",
    number = "5",
    source = "Crossref",
    url = "http://dx.doi.org/10.1103/physrevb.86.054107",
    volume = "86",
    journal = "Phys. Rev. B",
    publisher = "American Physical Society (APS)",
    title = "First-principles study of the ferroelectric Aurivillius phase Bi$\_2$WO$\_6$",
    issn = "1098-0121, 1550-235X",
    year = "2012",
    month = "August",
    pages = "054107"
}

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Dobson2000

John F. Dobson, Jun Wang
Energy-optimized local exchange-correlation kernel for the electron gas: Application to van der Waals forces
Phys. Rev. B 62, 10038–10045 (2000)
URL: https://link.aps.org/doi/10.1103/PhysRevB.62.10038
bibtex

@article{Dobson2000,
    author = "Dobson, John F. and Wang, Jun",
    title = "Energy-optimized local exchange-correlation kernel for the electron gas: Application to van der Waals forces",
    journal = "Phys. Rev. B",
    volume = "62",
    issue = "15",
    pages = "10038--10045",
    numpages = "0",
    year = "2000",
    month = "Oct",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.62.10038",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.62.10038"
}

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Dolg2005

Michael Dolg
Improved relativistic energy-consistent pseudopotentials for 3d-transition metals
Theoretical Chemistry Accounts 114, 297–304 (2005)
URL: https://doi.org/10.1007/s00214-005-0679-3
bibtex

@article{Dolg2005,
    author = "Dolg, Michael",
    title = "Improved relativistic energy-consistent pseudopotentials for 3d-transition metals",
    journal = "Theoretical Chemistry Accounts",
    year = "2005",
    month = "Oct",
    volume = "114",
    number = "4",
    pages = "297--304",
    doi = "10.1007/s00214-005-0679-3",
    url = "https://doi.org/10.1007/s00214-005-0679-3"
}

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Dorado2009

Boris Dorado, Bernard Amadon, Michel Freyss, Marjorie Bertolus
DFT+U calculations of the ground state and metastable states of uranium dioxide
Phys. Rev. B 79, 235125 (2009)
URL: https://link.aps.org/doi/10.1103/PhysRevB.79.235125
bibtex

@article{Dorado2009,
    author = "Dorado, Boris and Amadon, Bernard and Freyss, Michel and Bertolus, Marjorie",
    title = "{DFT+U} calculations of the ground state and metastable states of uranium dioxide",
    journal = "Phys. Rev. B",
    volume = "79",
    issue = "23",
    pages = "235125",
    numpages = "8",
    year = "2009",
    month = "Jun",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.79.235125",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.79.235125"
}

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Draxl2006

Claudia Ambrosch-Draxl, Jorge O. Sofo
Linear optical properties of solids within the full-potential linearized augmented planewave method
Comput. Phys. Commun. 175, 1-14 (2006)
URL: http://dx.doi.org/10.1016/j.cpc.2006.03.005
bibtex

@article{Draxl2006,
    author = "Ambrosch-Draxl, Claudia and Sofo, Jorge O.",
    doi = "10.1016/j.cpc.2006.03.005",
    number = "1",
    pages = "1-14",
    source = "Crossref",
    url = "http://dx.doi.org/10.1016/j.cpc.2006.03.005",
    volume = "175",
    journal = "Comput. Phys. Commun.",
    publisher = "Elsevier BV",
    title = "Linear optical properties of solids within the full-potential linearized augmented planewave method",
    issn = "0010-4655",
    year = "2006",
    month = "July"
}

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Duane1987

S. Duane, A.D. Kennedy, B. J. Pendleton, D. Roweth
Hybrid Monte Carlo
Phys. Lett. B 195, 216 (1987)
URL: https://doi.org/10.1016/0370-2693(87)91197-X
bibtex

@article{Duane1987,
    author = "Duane, S. and Kennedy, A.D. and Pendleton, B. J. and Roweth, D.",
    title = "Hybrid Monte Carlo",
    journal = "Phys. Lett. B",
    year = "1987",
    pages = "216",
    volume = "195",
    url = "https://doi.org/10.1016/0370-2693(87)91197-X"
}

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Eiguren2008

Asier Eiguren, Claudia Ambrosch-Draxl
Wannier interpolation scheme for phonon-induced potentials: Application to bulk $\textMgB_2$, W, and the $(1\ifmmode\times\else\texttimes\fi1)$ H-covered W(110) surface
Phys._Rev.B 78, 045124 (2008)
URL: https://link.aps.org/doi/10.1103/PhysRevB.78.045124
bibtex

@article{Eiguren2008,
    author = "Eiguren, Asier and Ambrosch-Draxl, Claudia",
    title = "Wannier interpolation scheme for phonon-induced potentials: Application to bulk ${\text{MgB}}\_{2}$, W, and the $(1\ifmmode\times\else\texttimes\fi{}1)$ H-covered W(110) surface",
    journal = "Phys.\textasciitilde Rev.\textasciitilde B",
    volume = "78",
    issue = "4",
    pages = "045124",
    numpages = "8",
    year = "2008",
    month = "Jul",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.78.045124",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.78.045124"
}

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Engel1993

G. E. Engel, Behnam Farid
Generalized plasmon-pole model and plasmon band structures of crystals
Phys. Rev. B 47, 15931–15934 (1993)
URL: https://link.aps.org/doi/10.1103/PhysRevB.47.15931
bibtex

@article{Engel1993,
    author = "Engel, G. E. and Farid, Behnam",
    title = "Generalized plasmon-pole model and plasmon band structures of crystals",
    journal = "Phys. Rev. B",
    volume = "47",
    issue = "23",
    pages = "15931--15934",
    numpages = "0",
    year = "1993",
    month = "Jun",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.47.15931",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.47.15931"
}

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Eriksson2017

Olle Eriksson, Anders Bergman, Lars Bergqvist, Johan Hellsvik
Atomistic spin dynamics: foundations and applications
Oxford university press (2017)

bibtex

@book{Eriksson2017,
    author = "Eriksson, Olle and Bergman, Anders and Bergqvist, Lars and Hellsvik, Johan",
    title = "Atomistic spin dynamics: foundations and applications",
    year = "2017",
    publisher = "Oxford university press"
}

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Ernzerhof1999

Matthias Ernzerhof, Gustavo E. Scuseria
Assessment of the Perdew–Burke–Ernzerhof exchange-correlation functional
The Journal of Chemical Physics 110, 5029-5036 (1999)
URL: http://dx.doi.org/10.1063/1.478401
bibtex

@article{Ernzerhof1999,
    author = "Ernzerhof, Matthias and Scuseria, Gustavo E.",
    publisher = "AIP Publishing",
    doi = "10.1063/1.478401",
    title = "Assessment of the Perdew--{Burke}--Ernzerhof exchange-correlation functional",
    url = "http://dx.doi.org/10.1063/1.478401",
    journal = "The Journal of Chemical Physics",
    issn = "0021-9606, 1089-7690",
    number = "11",
    month = "March",
    volume = "110",
    source = "Crossref",
    year = "1999",
    pages = "5029-5036"
}

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Escorihuela-Sayalero2017

Carlos Escorihuela-Sayalero, Jacek C. Wojdeł, Jorge Iniguez
Efficient systematic scheme to construct second-principles lattice dynamical models
Phys. Rev. B B 95, 094115, (2017)
URL: https://journals.aps.org/prb/pdf/10.1103/PhysRevB.95.094115
bibtex

@article{Escorihuela-Sayalero2017,
    author = "Escorihuela-Sayalero, Carlos and Wojdeł, Jacek C. and Iniguez, Jorge",
    title = "Efficient systematic scheme to construct second-principles lattice dynamical models",
    journal = "Phys. Rev. B",
    volume = "B 95, 094115",
    year = "2017",
    publisher = "American Physical Society",
    url = "https://journals.aps.org/prb/pdf/10.1103/PhysRevB.95.094115"
}

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Espejo2012

C. Espejo, T. Rangel, Y. Pouillon, A.H. Romero, X. Gonze
Wannier functions approach to van der Waals interactions in ABINIT
Comput. Phys. Commun. 183, 480-485 (2012)
URL: https://doi.org/10.1016/j.cpc.2011.11.003
bibtex

@article{Espejo2012,
    author = "Espejo, C. and Rangel, T. and Pouillon, Y. and Romero, A.H. and Gonze, X.",
    doi = "10.1016/j.cpc.2011.11.003",
    issn = "0010-4655",
    journal = "Comput. Phys. Commun.",
    month = "March",
    number = "3",
    pages = "480-485",
    publisher = "Elsevier BV",
    source = "Crossref",
    title = "Wannier functions approach to van der Waals interactions in {ABINIT}",
    url = "https://doi.org/10.1016/j.cpc.2011.11.003",
    volume = "183",
    year = "2012"
}

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Essin2010

Andrew M. Essin, Ari M. Turner, Joel E. Moore, David Vanderbilt
Orbital magnetoelectric coupling in band insulators
Phys. Rev. B 81, (2010)
URL: http://dx.doi.org/10.1103/physrevb.81.205104
bibtex

@article{Essin2010,
    author = "Essin, Andrew M. and Turner, Ari M. and Moore, Joel E. and Vanderbilt, David",
    doi = "10.1103/physrevb.81.205104",
    number = "20",
    source = "Crossref",
    url = "http://dx.doi.org/10.1103/physrevb.81.205104",
    volume = "81",
    journal = "Phys. Rev. B",
    publisher = "American Physical Society (APS)",
    title = "Orbital magnetoelectric coupling in band insulators",
    issn = "1098-0121, 1550-235X",
    year = "2010",
    month = "May"
}

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Euwema1969

R. N. Euwema, D. J. Stukel, T. C. Collins, J. S. Dewitt, D. G. Shankland
Crystalline Interpolation with Applications to Brillouin-Zone Averages and Energy-Band Interpolation
Phys. Rev. 178, 1419-1423 (1969)
URL: http://dx.doi.org/10.1103/physrev.178.1419
bibtex

@article{Euwema1969,
    author = "Euwema, R. N. and Stukel, D. J. and Collins, T. C. and Dewitt, J. S. and Shankland, D. G.",
    doi = "10.1103/physrev.178.1419",
    number = "3",
    pages = "1419-1423",
    source = "Crossref",
    url = "http://dx.doi.org/10.1103/physrev.178.1419",
    volume = "178",
    journal = "Phys. Rev.",
    publisher = "American Physical Society (APS)",
    title = "Crystalline Interpolation with Applications to {Brillouin}-Zone Averages and Energy-Band Interpolation",
    issn = "0031-899X",
    year = "1969",
    month = "February"
}

Close

Evans1983

Denis J. Evans, G.P. Morriss
The isothermal/isobaric molecular dynamics ensemble
Physics Letters A 98, 433 - 436 (1983)
URL: http://www.sciencedirect.com/science/article/pii/0375960183902566
bibtex

@article{Evans1983,
    author = "Evans, Denis J. and Morriss, G.P.",
    title = "The isothermal/isobaric molecular dynamics ensemble",
    journal = "Physics Letters A",
    volume = "98",
    number = "8",
    pages = "433 - 436",
    year = "1983",
    issn = "0375-9601",
    doi = "https://doi.org/10.1016/0375-9601(83)90256-6",
    url = "http://www.sciencedirect.com/science/article/pii/0375960183902566"
}

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Evans2014

Richard FL Evans, Weijia J Fan, Phanwadee Chureemart, Thomas A Ostler, Matthew OA Ellis, Roy W Chantrell
Atomistic spin model simulations of magnetic nanomaterials
Journal of Physics: Condensed Matter 26, 103202 (2014)
URL: https://iopscience.iop.org/article/10.1088/0953-8984/26/10/103202/meta
bibtex

@article{Evans2014,
    author = "Evans, Richard FL and Fan, Weijia J and Chureemart, Phanwadee and Ostler, Thomas A and Ellis, Matthew OA and Chantrell, Roy W",
    title = "Atomistic spin model simulations of magnetic nanomaterials",
    journal = "Journal of Physics: Condensed Matter",
    volume = "26",
    number = "10",
    pages = "103202",
    year = "2014",
    publisher = "IOP Publishing",
    url = "https://iopscience.iop.org/article/10.1088/0953-8984/26/10/103202/meta"
}

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Evarestov1983

Evarestov R. A., Smirnov V. P.
Special points of the brillouin zone and their use in the solid state theory
physica status solidi (b) 119, 9-40 (1983)
URL: https://onlinelibrary.wiley.com/doi/abs/10.1002/pssb.2221190102
bibtex

@article{Evarestov1983,
    author = "A., Evarestov R. and P., Smirnov V.",
    title = "Special points of the brillouin zone and their use in the solid state theory",
    journal = "physica status solidi (b)",
    volume = "119",
    number = "1",
    year = "1983",
    pages = "9-40",
    doi = "10.1002/pssb.2221190102",
    url = "https://onlinelibrary.wiley.com/doi/abs/10.1002/pssb.2221190102"
}

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Faleev2004

Sergey V. Faleev, Mark van Schilfgaarde, Takao Kotani
All-Electron Self-ConsistentGWApproximation: Application to Si, MnO, and NiO
Phys. Rev. Lett. 93, 126406 (2004)
URL: http://dx.doi.org/10.1103/physrevlett.93.126406
bibtex

@article{Faleev2004,
    author = "Faleev, Sergey V. and van Schilfgaarde, Mark and Kotani, Takao",
    doi = "10.1103/physrevlett.93.126406",
    number = "12",
    source = "Crossref",
    url = "http://dx.doi.org/10.1103/physrevlett.93.126406",
    volume = "93",
    pages = "126406",
    journal = "Phys. Rev. Lett.",
    publisher = "American Physical Society (APS)",
    title = "All-Electron Self-{ConsistentGWApproximation:} {Application} to Si, {MnO,} and {NiO}",
    issn = "0031-9007, 1079-7114",
    year = "2004",
    month = "September"
}

Close

Ferreira2008

Luiz G. Ferreira, Marcelo Marques, Lara K. Teles
Approximation to density functional theory for the calculation of band gaps of semiconductors
Phys. Rev. B 78, 125116 (2008)
URL: https://doi.org/10.1103/physrevb.78.125116
bibtex

@article{Ferreira2008,
    author = "Ferreira, Luiz G. and Marques, Marcelo and Teles, Lara K.",
    doi = "10.1103/physrevb.78.125116",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "September",
    number = "12",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Approximation to density functional theory for the calculation of band gaps of semiconductors",
    url = "https://doi.org/10.1103/physrevb.78.125116",
    volume = "78",
    year = "2008",
    pages = "125116"
}

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Fetter1971

A.L. Fetter, J.D. Walecka
Quantum Theory of Many-Particle Systems
McGraw-Hill, New York (1971)

bibtex

@book{Fetter1971,
    author = "Fetter, A.L. and Walecka, J.D.",
    journal = "McGraw-Hill, New York",
    pages = "",
    publisher = "McGraw-Hill, New York",
    title = "Quantum Theory of Many-Particle Systems",
    volume = "",
    year = "1971"
}

Close

Filatov1997

Filatov Michael, Thiel Walter
A nonlocal correlation energy density functional from a Coulomb hole model
International Journal of Quantum Chemistry 62, 603-616 (1997)
URL: https://doi.org/10.1002/(SICI)1097-461X(1997)62:6%3C603::AID-QUA4%3E3.0.CO;2-%23
bibtex

@article{Filatov1997,
    author = "Michael, Filatov and Walter, Thiel",
    title = "A nonlocal correlation energy density functional from a Coulomb hole model",
    journal = "International Journal of Quantum Chemistry",
    volume = "62",
    number = "6",
    pages = "603-616",
    year = "1997",
    url = "https://doi.org/10.1002/(SICI)1097-461X(1997)62:6\%3C603::AID-QUA4\%3E3.0.CO;2-\%23"
}

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Filatov1997a

Michael Filatov, Walter Thiel
A new gradient-corrected exchange-correlation density functional
Molecular Physics 91, 847-860 (1997)
URL: http://dx.doi.org/10.1080/002689797170950
bibtex

@article{Filatov1997a,
    author = "Filatov, Michael and Thiel, Walter",
    publisher = "Informa UK Limited",
    doi = "10.1080/002689797170950",
    title = "A new gradient-corrected exchange-correlation density functional",
    url = "http://dx.doi.org/10.1080/002689797170950",
    journal = "Molecular Physics",
    issn = "0026-8976, 1362-3028",
    number = "5",
    month = "August",
    volume = "91",
    source = "Crossref",
    year = "1997",
    pages = "847-860"
}

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Folegati2007

P. Folegati, I. Makkonen, R. Ferragut, M. J. Puska
Analysis of electron-positron momentum spectra of metallic alloys as supported by first-principles calculations
Phys. Rev. B 75, 054201 (2007)
URL: https://doi.org/10.1103/physrevb.75.054201
bibtex

@article{Folegati2007,
    author = "Folegati, P. and Makkonen, I. and Ferragut, R. and Puska, M. J.",
    doi = "10.1103/physrevb.75.054201",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "February",
    number = "5",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Analysis of electron-positron momentum spectra of metallic alloys as supported by first-principles calculations",
    url = "https://doi.org/10.1103/physrevb.75.054201",
    volume = "75",
    year = "2007",
    pages = "054201"
}

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Francis1990

G P Francis, M C Payne
Finite basis set corrections to total energy pseudopotential calculations
Journal of Physics: Condensed Matter 2, 4395 (1990)
URL: http://stacks.iop.org/0953-8984/2/i=19/a=007
bibtex

@article{Francis1990,
    author = "Francis, G P and Payne, M C",
    title = "Finite basis set corrections to total energy pseudopotential calculations",
    journal = "Journal of Physics: Condensed Matter",
    volume = "2",
    number = "19",
    pages = "4395",
    url = "http://stacks.iop.org/0953-8984/2/i=19/a=007",
    year = "1990"
}

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Fresard1997

Raymond Frésard, Gabriel Kotliar
Interplay of Mott transition and ferromagnetism in the orbitally degenerate Hubbard model
Phys. Rev. B 56, 12909-12915 (1997)
URL: https://doi.org/10.1103/physrevb.56.12909
bibtex

@article{Fresard1997,
    author = "Frésard, Raymond and Kotliar, Gabriel",
    doi = "10.1103/physrevb.56.12909",
    issn = "0163-1829, 1095-3795",
    journal = "Phys. Rev. B",
    month = "November",
    number = "20",
    pages = "12909-12915",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Interplay of Mott transition and ferromagnetism in the orbitally degenerate Hubbard model",
    url = "https://doi.org/10.1103/physrevb.56.12909",
    volume = "56",
    year = "1997"
}

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Freund1995

Roland W. Freund, Noël M. Nachtigal
Software for simplified Lanczos and QMR algorithms
Applied Numerical Mathematics 19, 319-341 (1995)
URL: https://doi.org/10.1016/0168-9274(95)00089-5
bibtex

@article{Freund1995,
    author = "Freund, Roland W. and Nachtigal, Noël M.",
    doi = "10.1016/0168-9274(95)00089-5",
    issn = "0168-9274",
    journal = "Applied Numerical Mathematics",
    month = "December",
    number = "3",
    pages = "319-341",
    publisher = "Elsevier BV",
    source = "Crossref",
    title = "Software for simplified {Lanczos} and {QMR} algorithms",
    url = "https://doi.org/10.1016/0168-9274(95)00089-5",
    volume = "19",
    year = "1995"
}

Close

Fuchs1999

Martin Fuchs, Matthias Scheffler
Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory
Comput. Phys. Commun. 119, 67-98 (1999)
URL: https://doi.org/10.1016/s0010-4655(98)00201-x
bibtex

@article{Fuchs1999,
    author = "Fuchs, Martin and Scheffler, Matthias",
    doi = "10.1016/s0010-4655(98)00201-x",
    issn = "0010-4655",
    journal = "Comput. Phys. Commun.",
    month = "June",
    number = "1",
    pages = "67-98",
    publisher = "Elsevier BV",
    source = "Crossref",
    title = "Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory",
    url = "https://doi.org/10.1016/s0010-4655(98)00201-x",
    volume = "119",
    year = "1999"
}

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Fuentealba1995

P. Fuentealba, O. Reyes
Further evidence of the conjoint correction to the local kinetic and exchange energy density functionals
Chemical Physics Letters 232, 31-34 (1995)
URL: http://dx.doi.org/10.1016/0009-2614(94)01321-l
bibtex

@article{Fuentealba1995,
    author = "Fuentealba, P. and Reyes, O.",
    publisher = "Elsevier BV",
    doi = "10.1016/0009-2614(94)01321-l",
    title = "Further evidence of the conjoint correction to the local kinetic and exchange energy density functionals",
    url = "http://dx.doi.org/10.1016/0009-2614(94)01321-l",
    journal = "Chemical Physics Letters",
    issn = "0009-2614",
    number = "1-2",
    month = "January",
    volume = "232",
    source = "Crossref",
    year = "1995",
    pages = "31-34"
}

Close

GaalNagy2006

Katalin Ga'al-Nagy, Dieter Strauch
Phonons in the $\beta$-tin,Imma, and sh phases of silicon from ab initio calculations
Phys. Rev. B 73, 014117 (2006)
URL: http://dx.doi.org/10.1103/physrevb.73.014117
bibtex

@article{GaalNagy2006,
    author = "Ga\'al-Nagy, Katalin and Strauch, Dieter",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevb.73.014117",
    title = "Phonons in the $\beta$-{tin,Imma,} and sh phases of silicon from ab initio calculations",
    url = "http://dx.doi.org/10.1103/physrevb.73.014117",
    journal = "Phys. Rev. B",
    issn = "1098-0121, 1550-235X",
    number = "1",
    month = "January",
    volume = "73",
    source = "Crossref",
    year = "2006",
    pages = "014117"
}

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Gajdo2006

M. Gajdoš, K. Hummer, G. Kresse, J. Furthm"uller, F. Bechstedt
Linear optical properties in the projector-augmented wave methodology
Phys. Rev. B 73, 045112 (2006)
URL: https://link.aps.org/doi/10.1103/PhysRevB.73.045112
bibtex

@article{Gajdo2006,
    author = {Gajdoš, M. and Hummer, K. and Kresse, G. and Furthm\"uller, J. and Bechstedt, F.},
    title = "Linear optical properties in the projector-augmented wave methodology",
    journal = "Phys. Rev. B",
    volume = "73",
    issue = "4",
    pages = "045112",
    numpages = "9",
    year = "2006",
    month = "Jan",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.73.045112",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.73.045112"
}

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Garcia2018

Alberto García, Matthieu J. Verstraete, Yann Pouillon, Javier Junquera
The psml format and library for norm-conserving pseudopotential data curation and interoperability
Computer Physics Communications 227, 51-71 (2018)
URL: http://dx.doi.org/10.1016/j.cpc.2018.02.011
bibtex

@article{Garcia2018,
    author = "García, Alberto and Verstraete, Matthieu J. and Pouillon, Yann and Junquera, Javier",
    doi = "10.1016/j.cpc.2018.02.011",
    pages = "51-71",
    source = "Crossref",
    url = "http://dx.doi.org/10.1016/j.cpc.2018.02.011",
    volume = "227",
    journal = "Computer Physics Communications",
    publisher = "Elsevier BV",
    title = "The psml format and library for norm-conserving pseudopotential data curation and interoperability",
    issn = "0010-4655",
    year = "2018",
    month = "June"
}

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Garrity2014

Kevin F. Garrity, Joseph W. Bennett, Karin M. Rabe, David Vanderbilt
Pseudopotentials for high-throughput DFT calculations
Computational Materials Science 81, 446-452 (2014)
URL: https://doi.org/10.1016/j.commatsci.2013.08.053
bibtex

@article{Garrity2014,
    author = "Garrity, Kevin F. and Bennett, Joseph W. and Rabe, Karin M. and Vanderbilt, David",
    doi = "10.1016/j.commatsci.2013.08.053",
    issn = "0927-0256",
    journal = "Computational Materials Science",
    month = "January",
    pages = "446-452",
    publisher = "Elsevier BV",
    source = "Crossref",
    title = "Pseudopotentials for high-throughput {DFT} calculations",
    url = "https://doi.org/10.1016/j.commatsci.2013.08.053",
    volume = "81",
    year = "2014"
}

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GellMann1957

Murray Gell-Mann, Keith A. Brueckner
Correlation Energy of an Electron Gas at High Density
Phys. Rev. 106, 364-368 (1957)
URL: http://dx.doi.org/10.1103/physrev.106.364
bibtex

@article{GellMann1957,
    author = "Gell-Mann, Murray and Brueckner, Keith A.",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrev.106.364",
    title = "Correlation Energy of an Electron Gas at High Density",
    url = "http://dx.doi.org/10.1103/physrev.106.364",
    journal = "Phys. Rev.",
    issn = "0031-899X",
    number = "2",
    month = "April",
    volume = "106",
    source = "Crossref",
    year = "1957",
    pages = "364-368"
}

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Geneste2012

Grégory Geneste, Marc Torrent, François Bottin, Paul Loubeyre
Strong Isotope Effect in Phase II of Dense Solid Hydrogen and Deuterium
Phys. Rev. Lett. 109, 155303 (2012)
URL: https://doi.org/10.1103/physrevlett.109.155303
bibtex

@article{Geneste2012,
    author = "Geneste, Grégory and Torrent, Marc and Bottin, François and Loubeyre, Paul",
    doi = "10.1103/physrevlett.109.155303",
    issn = "0031-9007, 1079-7114",
    journal = "Phys. Rev. Lett.",
    month = "October",
    number = "15",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Strong Isotope Effect in Phase {II} of Dense Solid Hydrogen and Deuterium",
    url = "https://doi.org/10.1103/physrevlett.109.155303",
    volume = "109",
    year = "2012",
    pages = "155303"
}

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Geneste2015

Grégory Geneste, Alistar Ottochian, Jessica Hermet, Guilhem Dezanneau
Proton transport in barium stannate: Classical, semi-classical and quantum regimes
Phys. Chem. Chem. Phys. 17, 19104-19118 (2015)
URL: https://doi.org/10.1039/c5cp01216c
bibtex

@article{Geneste2015,
    author = "Geneste, Grégory and Ottochian, Alistar and Hermet, Jessica and Dezanneau, Guilhem",
    doi = "10.1039/c5cp01216c",
    issn = "1463-9076, 1463-9084",
    journal = "Phys. Chem. Chem. Phys.",
    number = "29",
    pages = "19104-19118",
    publisher = "Royal Society of Chemistry (RSC)",
    source = "Crossref",
    title = "Proton transport in barium stannate: {Classical,} semi-classical and quantum regimes",
    url = "https://doi.org/10.1039/c5cp01216c",
    volume = "17",
    year = "2015"
}

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Geneste2017

Gr'egory Geneste, Bernard Amadon, Marc Torrent, Guilhem Dezanneau
DFT+$U$ study of self-trapping, trapping, and mobility of oxygen-type hole polarons in barium stannate
Phys. Rev. B 96, 134123 (2017)
URL: https://link.aps.org/doi/10.1103/PhysRevB.96.134123
bibtex

@article{Geneste2017,
    author = "Geneste, Gr\'egory and Amadon, Bernard and Torrent, Marc and Dezanneau, Guilhem",
    title = "DFT+$U$ study of self-trapping, trapping, and mobility of oxygen-type hole polarons in barium stannate",
    journal = "Phys. Rev. B",
    volume = "96",
    issue = "13",
    pages = "134123",
    numpages = "13",
    year = "2017",
    month = "Oct",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.96.134123",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.96.134123"
}

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Genovese2008

Luigi Genovese, Alexey Neelov, Stefan Goedecker, Thierry Deutsch, Seyed Alireza Ghasemi, Alexander Willand, Damien Caliste, Oded Zilberberg, Mark Rayson, Anders Bergman, Reinhold Schneider
Daubechies wavelets as a basis set for density functional pseudopotential calculations
The Journal of Chemical Physics 129, 014109 (2008)
URL: https://doi.org/10.1063/1.2949547
bibtex

@article{Genovese2008,
    author = "Genovese, Luigi and Neelov, Alexey and Goedecker, Stefan and Deutsch, Thierry and Ghasemi, Seyed Alireza and Willand, Alexander and Caliste, Damien and Zilberberg, Oded and Rayson, Mark and Bergman, Anders and Schneider, Reinhold",
    doi = "10.1063/1.2949547",
    issn = "0021-9606, 1089-7690",
    journal = "The Journal of Chemical Physics",
    month = "July",
    number = "1",
    pages = "014109",
    publisher = "AIP Publishing",
    source = "Crossref",
    title = "Daubechies wavelets as a basis set for density functional pseudopotential calculations",
    url = "https://doi.org/10.1063/1.2949547",
    volume = "129",
    year = "2008"
}

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Genovese2009

Luigi Genovese, Matthieu Ospici, Thierry Deutsch, Jean-François Méhaut, Alexey Neelov, Stefan Goedecker
Density functional theory calculation on many-cores hybrid central processing unit-graphic processing unit architectures
The Journal of Chemical Physics 131, 034103 (2009)
URL: https://doi.org/10.1063/1.3166140
bibtex

@article{Genovese2009,
    author = "Genovese, Luigi and Ospici, Matthieu and Deutsch, Thierry and Méhaut, Jean-François and Neelov, Alexey and Goedecker, Stefan",
    doi = "10.1063/1.3166140",
    issn = "0021-9606, 1089-7690",
    journal = "The Journal of Chemical Physics",
    month = "July",
    number = "3",
    pages = "034103",
    publisher = "AIP Publishing",
    source = "Crossref",
    title = "Density functional theory calculation on many-cores hybrid central processing unit-graphic processing unit architectures",
    url = "https://doi.org/10.1063/1.3166140",
    volume = "131",
    year = "2009"
}

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Georges1996

Antoine Georges, Gabriel Kotliar, Werner Krauth, Marcelo J. Rozenberg
Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions
Rev. Mod. Phys. 68, 13-125 (1996)
URL: https://doi.org/10.1103/revmodphys.68.13
bibtex

@article{Georges1996,
    author = "Georges, Antoine and Kotliar, Gabriel and Krauth, Werner and Rozenberg, Marcelo J.",
    doi = "10.1103/revmodphys.68.13",
    issn = "0034-6861, 1539-0756",
    journal = "Rev. Mod. Phys.",
    month = "January",
    number = "1",
    pages = "13-125",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions",
    url = "https://doi.org/10.1103/revmodphys.68.13",
    volume = "68",
    year = "1996"
}

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Georges2004

Antoine Georges
Strongly Correlated Electron Materials: Dynamical Mean-Field Theory and Electronic Structure
AIP (2004)
URL: http://dx.doi.org/10.1063/1.1800733
bibtex

@inproceedings{Georges2004,
    author = "Georges, Antoine",
    booktitle = "AIP Conference Proceedings",
    doi = "10.1063/1.1800733",
    issn = "0094-243X",
    publisher = "AIP",
    source = "Crossref",
    title = "Strongly Correlated Electron Materials: {Dynamical} Mean-Field Theory and Electronic Structure",
    url = "http://dx.doi.org/10.1063/1.1800733",
    year = "2004"
}

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Gervais1975

F. Gervais, B. Piriou
Temperature dependence of transverse and longitudinal optic modes in the $\alpha$ and $\beta$ phases of quartz
Phys. Rev. B 11, 3944–3950 (1975)
URL: https://link.aps.org/doi/10.1103/PhysRevB.11.3944
bibtex

@article{Gervais1975,
    author = "Gervais, F. and Piriou, B.",
    title = "Temperature dependence of transverse and longitudinal optic modes in the $\alpha$ and $\beta$ phases of quartz",
    journal = "Phys. Rev. B",
    volume = "11",
    issue = "10",
    pages = "3944--3950",
    numpages = "0",
    year = "1975",
    month = "May",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.11.3944",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.11.3944"
}

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Ghosez1996

Ph Ghosez, X Gonze, J.-P Michenaud
Coulomb interaction and ferroelectric instability of BaTiO3
Europhys. Lett. 33, 713-718 (1996)
URL: http://dx.doi.org/10.1209/epl/i1996-00404-8
bibtex

@article{Ghosez1996,
    author = "Ghosez, Ph and Gonze, X and Michenaud, J.-P",
    publisher = "IOP Publishing",
    doi = "10.1209/epl/i1996-00404-8",
    title = "Coulomb interaction and ferroelectric instability of {BaTiO3}",
    url = "http://dx.doi.org/10.1209/epl/i1996-00404-8",
    journal = "Europhys. Lett.",
    issn = "0295-5075, 1286-4854",
    number = "9",
    month = "March",
    volume = "33",
    source = "Crossref",
    year = "1996",
    pages = "713-718"
}

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Ghosez1998

Ph. Ghosez, J.-P. Michenaud, X. Gonze
Dynamical atomic charges: The case of ABO$_3$ compounds
Phys. Rev. B 58, 6224-6240 (1998)
URL: https://doi.org/10.1103/physrevb.58.6224
bibtex

@article{Ghosez1998,
    author = "Ghosez, Ph. and Michenaud, J.-P. and Gonze, X.",
    journal = "Phys. Rev. B",
    pages = "6224-6240",
    title = "Dynamical atomic charges: The case of {ABO$\_3$} compounds",
    url = "https://doi.org/10.1103/physrevb.58.6224",
    volume = "58",
    year = "1998",
    doi = "10.1103/physrevb.58.6224",
    number = "10",
    source = "Crossref",
    publisher = "American Physical Society (APS)",
    issn = "0163-1829, 1095-3795",
    month = "September"
}

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Ghosez2000

Philippe Ghosez, Xavier Gonze
Band-by-band decompositions of the Born effective charges
J. Phys.: Condens. Matter 12, 9179-9188 (2000)
URL: http://dx.doi.org/10.1088/0953-8984/12/43/308
bibtex

@article{Ghosez2000,
    author = "Ghosez, Philippe and Gonze, Xavier",
    doi = "10.1088/0953-8984/12/43/308",
    number = "43",
    pages = "9179-9188",
    source = "Crossref",
    url = "http://dx.doi.org/10.1088/0953-8984/12/43/308",
    volume = "12",
    journal = "J. Phys.: Condens. Matter",
    publisher = "IOP Publishing",
    title = "Band-by-band decompositions of the Born effective charges",
    issn = "0953-8984, 1361-648X",
    year = "2000",
    month = "October"
}

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Giannozzi1991

Paolo Giannozzi, Stefano de Gironcoli, Pasquale Pavone, Stefano Baroni
Ab initio calculation of phonon dispersions in semiconductors
Phys. Rev. B 43, 7231 (1991)
URL: https://doi.org/10.1103/PhysRevB.43.7231
bibtex

@article{Giannozzi1991,
    author = "Giannozzi, Paolo and de Gironcoli, Stefano and Pavone, Pasquale and Baroni, Stefano",
    journal = "Phys. Rev. B",
    pages = "7231",
    title = "Ab initio calculation of phonon dispersions in semiconductors",
    url = "https://doi.org/10.1103/PhysRevB.43.7231",
    volume = "43",
    year = "1991"
}

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Giannozzi2009

Paolo Giannozzi, Stefano Baroni, Nicola Bonini, Matteo Calandra, Roberto Car, Carlo Cavazzoni, Davide Ceresoli, Guido L Chiarotti, Matteo Cococcioni, Ismaila Dabo, Andrea Dal Corso, Stefano de Gironcoli, Stefano Fabris, Guido Fratesi, Ralph Gebauer, Uwe Gerstmann, Christos Gougoussis, Anton Kokalj, Michele Lazzeri, Layla Martin-Samos, Nicola Marzari, Francesco Mauri, Riccardo Mazzarello, Stefano Paolini, Alfredo Pasquarello, Lorenzo Paulatto, Carlo Sbraccia, Sandro Scandolo, Gabriele Sclauzero, Ari P Seitsonen, Alexander Smogunov, Paolo Umari, Renata M Wentzcovitch
QUANTUM ESPRESSO: A modular and open-source software project for quantum simulations of materials
J. Phys.: Condens. Matter 21, 395502 (2009)
URL: https://doi.org/10.1088/0953-8984/21/39/395502
bibtex

@article{Giannozzi2009,
    author = "Giannozzi, Paolo and Baroni, Stefano and Bonini, Nicola and Calandra, Matteo and Car, Roberto and Cavazzoni, Carlo and Ceresoli, Davide and Chiarotti, Guido L and Cococcioni, Matteo and Dabo, Ismaila and Dal Corso, Andrea and de Gironcoli, Stefano and Fabris, Stefano and Fratesi, Guido and Gebauer, Ralph and Gerstmann, Uwe and Gougoussis, Christos and Kokalj, Anton and Lazzeri, Michele and Martin-Samos, Layla and Marzari, Nicola and Mauri, Francesco and Mazzarello, Riccardo and Paolini, Stefano and Pasquarello, Alfredo and Paulatto, Lorenzo and Sbraccia, Carlo and Scandolo, Sandro and Sclauzero, Gabriele and Seitsonen, Ari P and Smogunov, Alexander and Umari, Paolo and Wentzcovitch, Renata M",
    doi = "10.1088/0953-8984/21/39/395502",
    issn = "0953-8984, 1361-648X",
    journal = "J. Phys.: Condens. Matter",
    month = "September",
    number = "39",
    pages = "395502",
    publisher = "IOP Publishing",
    source = "Crossref",
    title = "{QUANTUM} {ESPRESSO:} {A} modular and open-source software project for quantum simulations of materials",
    url = "https://doi.org/10.1088/0953-8984/21/39/395502",
    volume = "21",
    year = "2009"
}

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Giantomassi2011

M. Giantomassi, M. Stankovski, R. Shaltaf, M. Grüning, F. Bruneval, P. Rinke, G.-M. Rignanese
Electronic properties of interfaces and defects from many-body perturbation theory: Recent developments and applications
phys. stat. sol. (b) 248, 275-289 (2011)
URL: https://doi.org/10.1002/pssb.201046094
bibtex

@article{Giantomassi2011,
    author = "Giantomassi, M. and Stankovski, M. and Shaltaf, R. and Grüning, M. and Bruneval, F. and Rinke, P. and Rignanese, G.-M.",
    doi = "10.1002/pssb.201046094",
    issn = "0370-1972",
    journal = "phys. stat. sol. (b)",
    month = "January",
    number = "2",
    pages = "275-289",
    publisher = "Wiley-Blackwell",
    source = "Crossref",
    title = "Electronic properties of interfaces and defects from many-body perturbation theory: {Recent} developments and applications",
    url = "https://doi.org/10.1002/pssb.201046094",
    volume = "248",
    year = "2011"
}

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Gilgien1994

Lise Gilgien, Giulia Galli, François Gygi, Roberto Car
Ab initio study of positron trapping at a vacancy in GaAs
Phys. Rev. Lett. 72, 3214-3217 (1994)
URL: http://dx.doi.org/10.1103/physrevlett.72.3214
bibtex

@article{Gilgien1994,
    author = "Gilgien, Lise and Galli, Giulia and Gygi, François and Car, Roberto",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevlett.72.3214",
    title = "Ab initio study of positron trapping at a vacancy in {GaAs}",
    url = "http://dx.doi.org/10.1103/physrevlett.72.3214",
    journal = "Phys. Rev. Lett.",
    issn = "0031-9007",
    number = "20",
    month = "May",
    volume = "72",
    source = "Crossref",
    year = "1994",
    pages = "3214-3217"
}

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Gill1996

Peter M. W. Gill
A new gradient-corrected exchange functional
Molecular Physics 89, 433-445 (1996)
URL: http://dx.doi.org/10.1080/002689796173813
bibtex

@article{Gill1996,
    author = "Gill, Peter M. W.",
    publisher = "Informa UK Limited",
    doi = "10.1080/002689796173813",
    title = "A new gradient-corrected exchange functional",
    url = "http://dx.doi.org/10.1080/002689796173813",
    journal = "Molecular Physics",
    issn = "0026-8976, 1362-3028",
    number = "2",
    month = "October",
    volume = "89",
    source = "Crossref",
    year = "1996",
    pages = "433-445"
}

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Gillet2013

Yannick Gillet, Matteo Giantomassi, Xavier Gonze
First-principles study of excitonic effects in Raman intensities
Phys. Rev. B 88, 094305 (2013)
URL: https://doi.org/10.1103/physrevb.88.094305
bibtex

@article{Gillet2013,
    author = "Gillet, Yannick and Giantomassi, Matteo and Gonze, Xavier",
    doi = "10.1103/physrevb.88.094305",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "September",
    number = "9",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "First-principles study of excitonic effects in Raman intensities",
    url = "https://doi.org/10.1103/physrevb.88.094305",
    volume = "88",
    year = "2013",
    pages = "094305"
}

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Gillet2016

Yannick Gillet, Matteo Giantomassi, Xavier Gonze
Efficient on-the-fly interpolation technique for Bethe–Salpeter calculations of optical spectra
Comput. Phys. Commun. 203, 83-93 (2016)
URL: https://doi.org/10.1016/j.cpc.2016.02.008
bibtex

@article{Gillet2016,
    author = "Gillet, Yannick and Giantomassi, Matteo and Gonze, Xavier",
    doi = "10.1016/j.cpc.2016.02.008",
    issn = "0010-4655",
    journal = "Comput. Phys. Commun.",
    month = "June",
    pages = "83-93",
    publisher = "Elsevier BV",
    source = "Crossref",
    title = "Efficient on-the-fly interpolation technique for {Bethe–Salpeter} calculations of optical spectra",
    url = "https://doi.org/10.1016/j.cpc.2016.02.008",
    volume = "203",
    year = "2016"
}

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Gillet2017

Yannick Gillet, Stefan Kontur, Matteo Giantomassi, Claudia Draxl, Xavier Gonze
Ab Initio Approach to Second-order Resonant Raman Scattering Including Exciton-Phonon Interaction
Sci Rep 7, 7344 (2017)
URL: https://doi.org/10.1038/s41598-017-07682-y
bibtex

@article{Gillet2017,
    author = "Gillet, Yannick and Kontur, Stefan and Giantomassi, Matteo and Draxl, Claudia and Gonze, Xavier",
    doi = "10.1038/s41598-017-07682-y",
    issn = "2045-2322",
    journal = "Sci Rep",
    month = "August",
    number = "1",
    publisher = "Springer Nature",
    source = "Crossref",
    title = "Ab Initio Approach to Second-order Resonant Raman Scattering Including Exciton-Phonon Interaction",
    url = "https://doi.org/10.1038/s41598-017-07682-y",
    volume = "7",
    year = "2017",
    pages = "7344"
}

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Giustino2007

Feliciano Giustino, Marvin L. Cohen, Steven G. Louie
Electron-phonon interaction using Wannier functions
Phys. Rev. B 76, 165108 (2007)
URL: https://link.aps.org/doi/10.1103/PhysRevB.76.165108
bibtex

@article{Giustino2007,
    author = "Giustino, Feliciano and Cohen, Marvin L. and Louie, Steven G.",
    title = "Electron-phonon interaction using Wannier functions",
    journal = "Phys. Rev. B",
    volume = "76",
    issue = "16",
    pages = "165108",
    numpages = "19",
    year = "2007",
    month = "Oct",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.76.165108",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.76.165108"
}

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Giustino2017

Feliciano Giustino
Electron-phonon interactions from first principles
Rev. Mod. Phys. 89, 015003 (2017)
URL: https://link.aps.org/doi/10.1103/RevModPhys.89.015003
bibtex

@article{Giustino2017,
    author = "Giustino, Feliciano",
    title = "Electron-phonon interactions from first principles",
    journal = "Rev. Mod. Phys.",
    volume = "89",
    issue = "1",
    pages = "015003",
    numpages = "63",
    year = "2017",
    month = "Feb",
    publisher = "American Physical Society",
    doi = "10.1103/RevModPhys.89.015003",
    url = "https://link.aps.org/doi/10.1103/RevModPhys.89.015003"
}

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Godby1989

R. W. Godby, R. J. Needs
Metal-insulator transition in Kohn-Sham theory and quasiparticle theory
Phys. Rev. Lett. 62, 1169-1172 (1989)
URL: https://doi.org/10.1103/physrevlett.62.1169
bibtex

@article{Godby1989,
    author = "Godby, R. W. and Needs, R. J.",
    doi = "10.1103/physrevlett.62.1169",
    issn = "0031-9007",
    journal = "Phys. Rev. Lett.",
    month = "March",
    number = "10",
    pages = "1169-1172",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Metal-insulator transition in Kohn-Sham theory and quasiparticle theory",
    url = "https://doi.org/10.1103/physrevlett.62.1169",
    volume = "62",
    year = "1989"
}

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Goedecker1996

S. Goedecker, M. Teter, J. Hutter
Separable dual-space Gaussian pseudopotentials
Phys. Rev. B 54, 1703-1710 (1996)
URL: https://doi.org/10.1103/physrevb.54.1703
bibtex

@article{Goedecker1996,
    author = "Goedecker, S. and Teter, M. and Hutter, J.",
    doi = "10.1103/physrevb.54.1703",
    issn = "0163-1829, 1095-3795",
    journal = "Phys. Rev. B",
    month = "July",
    number = "3",
    pages = "1703-1710",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Separable dual-space {Gaussian} pseudopotentials",
    url = "https://doi.org/10.1103/physrevb.54.1703",
    volume = "54",
    year = "1996"
}

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Gombas1967

P. Gombás
Pseudopotentiale
Springer Vienna (1967)isbn: 9783709179512, 9783709179505
URL: http://dx.doi.org/10.1007/978-3-7091-7950-5
bibtex

@book{Gombas1967,
    author = "Gombás, P.",
    publisher = "Springer Vienna",
    doi = "10.1007/978-3-7091-7950-5",
    isbn = "9783709179512, 9783709179505",
    title = "Pseudopotentiale",
    url = "http://dx.doi.org/10.1007/978-3-7091-7950-5",
    source = "Crossref",
    year = "1967"
}

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Gonze1989

X. Gonze, J.-P. Vigneron
Density-functional approach to nonlinear-response coefficients of solids
Phys. Rev. B 39, 13120–13128 (1989)
URL: https://link.aps.org/doi/10.1103/PhysRevB.39.13120
bibtex

@article{Gonze1989,
    author = "Gonze, X. and Vigneron, J.-P.",
    title = "Density-functional approach to nonlinear-response coefficients of solids",
    journal = "Phys. Rev. B",
    volume = "39",
    issue = "18",
    pages = "13120--13128",
    numpages = "0",
    year = "1989",
    doi = "10.1103/PhysRevB.39.13120",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.39.13120"
}

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Gonze1990

X. Gonze, J.-P. Michenaud, J.-P. Vigneron
First-principles study of As, Sb, and Bi electronic properties
Phys. Rev. B 41, 11827–11836 (1990)
URL: https://link.aps.org/doi/10.1103/PhysRevB.41.11827
bibtex

@article{Gonze1990,
    author = "Gonze, X. and Michenaud, J.-P. and Vigneron, J.-P.",
    title = "First-principles study of As, Sb, and Bi electronic properties",
    journal = "Phys. Rev. B",
    volume = "41",
    issue = "17",
    pages = "11827--11836",
    numpages = "0",
    year = "1990",
    month = "Jun",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.41.11827",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.41.11827"
}

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Gonze1990a

Xavier Gonze, Peter K"ackell, Matthias Scheffler
Ghost states for separable, norm-conserving, ab initio pseudopotentials
Phys. Rev. B 41, 12264–12267 (1990)
URL: https://link.aps.org/doi/10.1103/PhysRevB.41.12264
bibtex

@article{Gonze1990a,
    author = {Gonze, Xavier and K\"ackell, Peter and Scheffler, Matthias},
    title = "Ghost states for separable, norm-conserving, ab initio pseudopotentials",
    journal = "Phys. Rev. B",
    volume = "41",
    issue = "17",
    pages = "12264--12267",
    numpages = "0",
    year = "1990",
    month = "Jun",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.41.12264",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.41.12264"
}

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Gonze1991

Xavier Gonze, Roland Stumpf, Matthias Scheffler
Analysis of separable potentials
Phys. Rev. B 44, 8503-8513 (1991)
URL: https://doi.org/10.1103/physrevb.44.8503
bibtex

@article{Gonze1991,
    author = "Gonze, Xavier and Stumpf, Roland and Scheffler, Matthias",
    doi = "10.1103/physrevb.44.8503",
    issn = "0163-1829, 1095-3795",
    journal = "Phys. Rev. B",
    month = "October",
    number = "16",
    pages = "8503-8513",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Analysis of separable potentials",
    url = "https://doi.org/10.1103/physrevb.44.8503",
    volume = "44",
    year = "1991"
}

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Gonze1995

Xavier Gonze
Adiabatic density-functional perturbation theory
Phys. Rev. A 52, 1096-1114 (1995)
URL: https://doi.org/10.1103/physreva.52.1096
bibtex

@article{Gonze1995,
    author = "Gonze, Xavier",
    doi = "10.1103/physreva.52.1096",
    issn = "1050-2947, 1094-1622",
    journal = "Phys. Rev. A",
    month = "August",
    number = "2",
    pages = "1096-1114",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Adiabatic density-functional perturbation theory",
    url = "https://doi.org/10.1103/physreva.52.1096",
    volume = "52",
    year = "1995"
}

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Gonze1995a

X. Gonze, Ph. Ghosez, R. W. Godby
Density-Polarization Functional Theory of the Response of a Periodic Insulating Solid to an Electric Field
Phys. Rev. Lett. 74, 4035-4038 (1995)
URL: https://doi.org/10.1103/physrevlett.74.4035
bibtex

@article{Gonze1995a,
    author = "Gonze, X. and Ghosez, Ph. and Godby, R. W.",
    journal = "Phys. Rev. Lett.",
    pages = "4035-4038",
    title = "Density-Polarization Functional Theory of the Response of a Periodic Insulating Solid to an Electric Field",
    url = "https://doi.org/10.1103/physrevlett.74.4035",
    volume = "74",
    year = "1995",
    doi = "10.1103/physrevlett.74.4035",
    number = "20",
    source = "Crossref",
    publisher = "American Physical Society (APS)",
    issn = "0031-9007, 1079-7114",
    month = "May"
}

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Gonze1996

Xavier Gonze
Towards a potential-based conjugate gradient algorithm for order-N self-consistent total energy calculations
Phys. Rev. B 54, 4383–4386 (1996)
URL: https://link.aps.org/doi/10.1103/PhysRevB.54.4383
bibtex

@article{Gonze1996,
    author = "Gonze, Xavier",
    title = "Towards a potential-based conjugate gradient algorithm for order-N self-consistent total energy calculations",
    journal = "Phys. Rev. B",
    volume = "54",
    issue = "7",
    pages = "4383--4386",
    numpages = "0",
    year = "1996",
    month = "Aug",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.54.4383",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.54.4383"
}

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Gonze1997

Xavier Gonze
First-principles responses of solids to atomic displacements and homogeneous electric fields: Implementation of a conjugate-gradient algorithm
Phys. Rev. B 55, 10337-10354 (1997)
URL: https://doi.org/10.1103/physrevb.55.10337
bibtex

@article{Gonze1997,
    author = "Gonze, Xavier",
    doi = "10.1103/physrevb.55.10337",
    issn = "0163-1829, 1095-3795",
    journal = "Phys. Rev. B",
    month = "April",
    number = "16",
    pages = "10337-10354",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "First-principles responses of solids to atomic displacements and homogeneous electric fields: {Implementation} of a conjugate-gradient algorithm",
    url = "https://doi.org/10.1103/physrevb.55.10337",
    volume = "55",
    year = "1997"
}

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Gonze1997a

Xavier Gonze, Changyol Lee
Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory
Phys. Rev. B 55, 10355-10368 (1997)
URL: https://doi.org/10.1103/physrevb.55.10355
bibtex

@article{Gonze1997a,
    author = "Gonze, Xavier and Lee, Changyol",
    doi = "10.1103/physrevb.55.10355",
    issn = "0163-1829, 1095-3795",
    journal = "Phys. Rev. B",
    month = "April",
    number = "16",
    pages = "10355-10368",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory",
    url = "https://doi.org/10.1103/physrevb.55.10355",
    volume = "55",
    year = "1997"
}

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Gonze2002

X. Gonze, J.-M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.-M. Rignanese, L. Sindic, M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, Ph. Ghosez, J.-Y. Raty, D.C. Allan
First-principles computation of material properties: The ABINIT software project
Computational Materials Science 25, 478-492 (2002)
URL: https://doi.org/10.1016/s0927-0256(02)00325-7
bibtex

@article{Gonze2002,
    author = "Gonze, X. and Beuken, J.-M. and Caracas, R. and Detraux, F. and Fuchs, M. and Rignanese, G.-M. and Sindic, L. and Verstraete, M. and Zerah, G. and Jollet, F. and Torrent, M. and Roy, A. and Mikami, M. and Ghosez, Ph. and Raty, J.-Y. and Allan, D.C.",
    doi = "10.1016/s0927-0256(02)00325-7",
    issn = "0927-0256",
    journal = "Computational Materials Science",
    month = "November",
    number = "3",
    pages = "478-492",
    publisher = "Elsevier BV",
    source = "Crossref",
    title = "First-principles computation of material properties: {The} {ABINIT} software project",
    url = "https://doi.org/10.1016/s0927-0256(02)00325-7",
    volume = "25",
    year = "2002"
}

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Gonze2005

X. Gonze, G.-M. Rignanese, M. Verstraete, J.-M. Beuken, Y. Pouillon, R. Caracas, F. Jollet, M. Torrent, G. Zerah, M. Mikami, Ph. Ghosez, M. Veithen, J.-Y. Raty, V. Olevano, F. Bruneval, L. Reining, R. Godby, G. Onida, D.R. Hamann D.C. Allan
A brief introduction to the ABINIT software package
Zeitschrift für Kristallographie - Crystalline Materials 220, 558-562 (2005)
DOI: https://doi.org/10.1524/zkri.220.5.558.65066
bibtex

@article{Gonze2005,
    author = "Gonze, X. and Rignanese, G.-M. and Verstraete, M. and Beuken, J.-M. and Pouillon, Y. and Caracas, R. and Jollet, F. and Torrent, M. and Zerah, G. and Mikami, M. and Ghosez, Ph. and Veithen, M. and Raty, J.-Y. and Olevano, V. and Bruneval, F. and Reining, L. and Godby, R. and Onida, G. and D.C. Allan, D.R. Hamann",
    doi = "10.1524/zkri.220.5.558.65066",
    issn = "2196-7105, 2194-4946",
    journal = "Zeitschrift für Kristallographie - Crystalline Materials",
    month = "January",
    number = "5/6",
    pages = "558-562",
    publisher = "Walter de Gruyter GmbH",
    source = "Crossref",
    title = "A brief introduction to the {ABINIT} software package",
    volume = "220",
    year = "2005"
}

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Gonze2008

X. Gonze, C.-O. Almbladh, A. Cucca, D. Caliste, C. Freysoldt, M.A.L. Marques, V. Olevano, Y. Pouillon, M.J. Verstraete
Specification of an extensible and portable file format for electronic structure and crystallographic data
Computational Materials Science 43, 1056-1065 (2008)
URL: http://dx.doi.org/10.1016/j.commatsci.2008.02.023
bibtex

@article{Gonze2008,
    author = "Gonze, X. and Almbladh, C.-O. and Cucca, A. and Caliste, D. and Freysoldt, C. and Marques, M.A.L. and Olevano, V. and Pouillon, Y. and Verstraete, M.J.",
    doi = "10.1016/j.commatsci.2008.02.023",
    number = "4",
    pages = "1056-1065",
    source = "Crossref",
    url = "http://dx.doi.org/10.1016/j.commatsci.2008.02.023",
    volume = "43",
    journal = "Computational Materials Science",
    publisher = "Elsevier BV",
    title = "Specification of an extensible and portable file format for electronic structure and crystallographic data",
    issn = "0927-0256",
    year = "2008",
    month = "October"
}

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Gonze2009

X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval, D. Caliste, R. Caracas, M. Côté, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi, S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet, M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf, M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
ABINIT: First-principles approach to material and nanosystem properties
Comput. Phys. Commun. 180, 2582-2615 (2009)
URL: https://doi.org/10.1016/j.cpc.2009.07.007
bibtex

@article{Gonze2009,
    author = "Gonze, X. and Amadon, B. and Anglade, P.-M. and Beuken, J.-M. and Bottin, F. and Boulanger, P. and Bruneval, F. and Caliste, D. and Caracas, R. and Côté, M. and Deutsch, T. and Genovese, L. and Ghosez, Ph. and Giantomassi, M. and Goedecker, S. and Hamann, D.R. and Hermet, P. and Jollet, F. and Jomard, G. and Leroux, S. and Mancini, M. and Mazevet, S. and Oliveira, M.J.T. and Onida, G. and Pouillon, Y. and Rangel, T. and Rignanese, G.-M. and Sangalli, D. and Shaltaf, R. and Torrent, M. and Verstraete, M.J. and Zerah, G. and Zwanziger, J.W.",
    doi = "10.1016/j.cpc.2009.07.007",
    issn = "0010-4655",
    journal = "Comput. Phys. Commun.",
    month = "December",
    number = "12",
    pages = "2582-2615",
    publisher = "Elsevier BV",
    source = "Crossref",
    title = "{ABINIT:} {{First}-principles} approach to material and nanosystem properties",
    url = "https://doi.org/10.1016/j.cpc.2009.07.007",
    volume = "180",
    year = "2009"
}

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Gonze2011

X. Gonze, P. Boulanger, M. Côté
Theoretical approaches to the temperature and zero-point motion effects on the electronic band structure
Ann. Phys. 523, 168-178 (2010)
URL: https://doi.org/10.1002/andp.201000100
bibtex

@article{Gonze2011,
    author = "Gonze, X. and Boulanger, P. and Côté, M.",
    doi = "10.1002/andp.201000100",
    issn = "0003-3804",
    journal = "Ann. Phys.",
    month = "November",
    number = "1-2",
    pages = "168-178",
    publisher = "Wiley-Blackwell",
    source = "Crossref",
    title = "Theoretical approaches to the temperature and zero-point motion effects on the electronic band structure",
    url = "https://doi.org/10.1002/andp.201000100",
    volume = "523",
    year = "2010"
}

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Gonze2011a

X. Gonze, J. W. Zwanziger
Density-operator theory of orbital magnetic susceptibility in periodic insulators
Phys. Rev. B 84, 064445 (2011)
URL: https://link.aps.org/doi/10.1103/PhysRevB.84.064445
bibtex

@article{Gonze2011a,
    author = "Gonze, X. and Zwanziger, J. W.",
    title = "Density-operator theory of orbital magnetic susceptibility in periodic insulators",
    journal = "Phys. Rev. B",
    volume = "84",
    issue = "6",
    pages = "064445",
    numpages = "5",
    year = "2011",
    month = "Aug",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.84.064445",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.84.064445"
}

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Gonze2016

X. Gonze, F. Jollet, F. Abreu Araujo, D. Adams, B. Amadon, T. Applencourt, C. Audouze, J.-M. Beuken, J. Bieder, A. Bokhanchuk, E. Bousquet, F. Bruneval, D. Caliste, M. Côté, F. Dahm, F. Da Pieve, M. Delaveau, M. Di Gennaro, B. Dorado, C. Espejo, G. Geneste, L. Genovese, A. Gerossier, M. Giantomassi, Y. Gillet, D.R. Hamann, L. He, G. Jomard, J. Laflamme Janssen, S. Le Roux, A. Levitt, A. Lherbier, F. Liu, I. Lukačević, A. Martin, C. Martins, M.J.T. Oliveira, S. Poncé, Y. Pouillon, T. Rangel, G.-M. Rignanese, A.H. Romero, B. Rousseau, O. Rubel, A.A. Shukri, M. Stankovski, M. Torrent, M.J. Van Setten, B. Van Troeye, M.J. Verstraete, D. Waroquiers, J. Wiktor, B. Xu, A. Zhou, J.W. Zwanziger
Recent developments in the ABINIT software package
Comput. Phys. Commun. 205, 106-131 (2016)
URL: https://doi.org/10.1016/j.cpc.2016.04.003
bibtex

@article{Gonze2016,
    author = "Gonze, X. and Jollet, F. and Abreu Araujo, F. and Adams, D. and Amadon, B. and Applencourt, T. and Audouze, C. and Beuken, J.-M. and Bieder, J. and Bokhanchuk, A. and Bousquet, E. and Bruneval, F. and Caliste, D. and Côté, M. and Dahm, F. and Da Pieve, F. and Delaveau, M. and Di Gennaro, M. and Dorado, B. and Espejo, C. and Geneste, G. and Genovese, L. and Gerossier, A. and Giantomassi, M. and Gillet, Y. and Hamann, D.R. and He, L. and Jomard, G. and Laflamme Janssen, J. and Le Roux, S. and Levitt, A. and Lherbier, A. and Liu, F. and Lukačević, I. and Martin, A. and Martins, C. and Oliveira, M.J.T. and Poncé, S. and Pouillon, Y. and Rangel, T. and Rignanese, G.-M. and Romero, A.H. and Rousseau, B. and Rubel, O. and Shukri, A.A. and Stankovski, M. and Torrent, M. and Van Setten, M.J. and Van Troeye, B. and Verstraete, M.J. and Waroquiers, D. and Wiktor, J. and Xu, B. and Zhou, A. and Zwanziger, J.W.",
    doi = "10.1016/j.cpc.2016.04.003",
    issn = "0010-4655",
    journal = "Comput. Phys. Commun.",
    month = "August",
    pages = "106-131",
    publisher = "Elsevier BV",
    source = "Crossref",
    title = "Recent developments in the {ABINIT} software package",
    url = "https://doi.org/10.1016/j.cpc.2016.04.003",
    volume = "205",
    year = "2016"
}

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Gonze2019

Xavier Gonze, Bernard Amadon, Gabriel Antonius, Fr{'e}d{'e}ric Arnardi, Lucas Baguet, Jean-Michel Beuken, Jordan Bieder, Fran{\c{c}}ois Bottin, Johann Bouchet, Eric Bousquet, others
The Abinit project: Impact, environment and recent developments
Comput._Phys.Commun. 248, 107042 (2019)
DOI: https://doi.org/10.1016/j.cpc.2019.107042
bibtex

@article{Gonze2019,
    author = "Gonze, Xavier and Amadon, Bernard and Antonius, Gabriel and Arnardi, Fr{\'e}d{\'e}ric and Baguet, Lucas and Beuken, Jean-Michel and Bieder, Jordan and Bottin, Fran{\c{c}}ois and Bouchet, Johann and Bousquet, Eric and others",
    title = "The Abinit project: Impact, environment and recent developments",
    journal = "Comput.\textasciitilde Phys.\textasciitilde Commun.",
    pages = "107042",
    year = "2019",
    volume = "248",
    publisher = "Elsevier",
    doi = "https://doi.org/10.1016/j.cpc.2019.107042"
}

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Gonze2020

Xavier Gonze, Bernard Amadon, Gabriel Antonius, Frédéric Arnardi, Lucas Baguet, Jean-Michel Beuken, Jordan Bieder, François Bottin, Johann Bouchet, Eric Bousquet, Nils Brouwer, Fabien Bruneval, Guillaume Brunin, Théo Cavignac, Jean-Baptiste Charraud, Wei Chen, Michel Côté, Stefaan Cottenier, Jules Denier, Grégory Geneste, Philippe Ghosez, Matteo Giantomassi, Yannick Gillet, Olivier Gingras, Donald R. Hamann, Geoffroy Hautier, Xu He, Nicole Helbig, Natalie Holzwarth, Yongchao Jia, François Jollet, William Lafargue-Dit-Hauret, Kurt Lejaeghere, Miguel A. L. Marques, Alexandre Martin, Cyril Martins, Henrique P. C. Miranda, Francesco Naccarato, Kristin Persson, Guido Petretto, Valentin Planes, Yann Pouillon, Sergei Prokhorenko, Fabio Ricci, Gian-Marco Rignanese, Aldo H. Romero, Michael Marcus Schmitt, Marc Torrent, Michiel J. van Setten, Benoit Van Troeye, Matthieu J. Verstraete, Gilles Zérah, Josef W. Zwanziger
The Abinit project: Impact, environment and recent developments
Comput. Phys. Commun. 248, 107042 (2020)
URL: https://doi.org/10.1016/j.cpc.2019.107042
bibtex

@article{Gonze2020,
    Author = "Gonze, Xavier and Amadon, Bernard and Antonius, Gabriel and Arnardi, Frédéric and Baguet, Lucas and Beuken, Jean-Michel and Bieder, Jordan and Bottin, François and Bouchet, Johann and Bousquet, Eric and Brouwer, Nils and Bruneval, Fabien and Brunin, Guillaume and Cavignac, Théo and Charraud, Jean-Baptiste and Chen, Wei and Côté, Michel and Cottenier, Stefaan and Denier, Jules and Geneste, Grégory and Ghosez, Philippe and Giantomassi, Matteo and Gillet, Yannick and Gingras, Olivier and Hamann, Donald R. and Hautier, Geoffroy and He, Xu and Helbig, Nicole and Holzwarth, Natalie and Jia, Yongchao and Jollet, François and Lafargue-Dit-Hauret, William and Lejaeghere, Kurt and Marques, Miguel A. L. and Martin, Alexandre and Martins, Cyril and Miranda, Henrique P. C. and Naccarato, Francesco and Persson, Kristin and Petretto, Guido and Planes, Valentin and Pouillon, Yann and Prokhorenko, Sergei and Ricci, Fabio and Rignanese, Gian-Marco and Romero, Aldo H. and Schmitt, Michael Marcus and Torrent, Marc and van Setten, Michiel J. and Troeye, Benoit Van and Verstraete, Matthieu J. and Zérah, Gilles and Zwanziger, Josef W.",
    Journal = "Comput. Phys. Commun.",
    Pages = "107042",
    Title = "The Abinit project: Impact, environment and recent developments",
    Volume = "248",
    Year = "2020",
    url = "https://doi.org/10.1016/j.cpc.2019.107042"
}

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Gonze2024

Xavier Gonze, Samare Rostami, Christian Tantardini
Variational density functional perturbation theory for metals
Phys. Rev. B 109, 014317 (2024)

bibtex

@article{Gonze2024,
    author = "Gonze, Xavier and Rostami, Samare and Tantardini, Christian",
    title = "Variational density functional perturbation theory for metals",
    journal = "Phys. Rev. B",
    volume = "109",
    pages = "014317",
    year = "2024"
}

Close

Goodrow2009

A. Goodrow, A. T. Bell, M. Head-Gordon
Transition state-finding strategies for use with the growing string method
J. Chem. Phys. 130, 244108 (2009)
URL: https://doi.org/10.1063/1.3156312
bibtex

@article{Goodrow2009,
    author = "Goodrow, A. and Bell, A. T. and Head-Gordon, M.",
    title = "Transition state-finding strategies for use with the growing string method",
    journal = "J. Chem. Phys.",
    year = "2009",
    pages = "244108",
    volume = "130",
    url = "https://doi.org/10.1063/1.3156312"
}

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Grazulis2011

Saulius Gražulis, Adriana Daškevič, Andrius Merkys, Daniel Chateigner, Luca Lutterotti, Miguel Quirós, Nadezhda R. Serebryanaya, Peter Moeck, Robert T. Downs, Armel Le Bail
Crystallography Open Database (COD): An open-access collection of crystal structures and platform for world-wide collaboration
Nucleic Acids Research 40, D420-D427 (2011)
URL: http://dx.doi.org/10.1093/nar/gkr900
bibtex

@article{Grazulis2011,
    author = "Gražulis, Saulius and Daškevič, Adriana and Merkys, Andrius and Chateigner, Daniel and Lutterotti, Luca and Quirós, Miguel and Serebryanaya, Nadezhda R. and Moeck, Peter and Downs, Robert T. and Le Bail, Armel",
    doi = "10.1093/nar/gkr900",
    number = "D1",
    pages = "D420-D427",
    source = "Crossref",
    url = "http://dx.doi.org/10.1093/nar/gkr900",
    volume = "40",
    journal = "Nucleic Acids Research",
    publisher = "Oxford University Press (OUP)",
    title = "Crystallography Open Database {(COD):} {An} open-access collection of crystal structures and platform for world-wide collaboration",
    issn = "1362-4962, 0305-1048",
    year = "2011",
    month = "November"
}

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Greenwood1971

N. N. Greenwood, T. C. Gibb
M"ossbauer Spectroscopy
Springer Netherlands (1971)isbn: 9789400956995, 9789400956971
URL: https://doi.org/10.1007/978-94-009-5697-1
bibtex

@book{Greenwood1971,
    author = "Greenwood, N. N. and Gibb, T. C.",
    title = {M\"ossbauer Spectroscopy},
    publisher = "Springer Netherlands",
    year = "1971",
    address = "London",
    source = "Crossref",
    doi = "10.1007/978-94-009-5697-1",
    isbn = "9789400956995, 9789400956971",
    url = "https://doi.org/10.1007/978-94-009-5697-1"
}

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Gresch2017

Dominik Gresch, Gabriel Autes, Oleg Yazyev, Matthias Troyer, David Vanderbilt, B. Andrei Bernevig, Alexey A. Soluyanov
Z2Pack: Numerical implementation of hybrid Wannier centers for identifying topological materials
Phys. Rev. B 95, 075146 (2017)
URL: https://journals.aps.org/prb/abstract/10.1103/PhysRevB.95.075146
bibtex

@article{Gresch2017,
    author = "Gresch, Dominik and Autes, Gabriel and Yazyev, Oleg and Troyer, Matthias and Vanderbilt, David and Bernevig, B. Andrei and Soluyanov, Alexey A.",
    title = "Z2Pack: Numerical implementation of hybrid Wannier centers for identifying topological materials",
    journal = "Phys. Rev. B",
    volume = "95",
    issue = "7",
    pages = "075146",
    numpages = "0",
    year = "2017",
    month = "February",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.95.075146",
    url = "https://journals.aps.org/prb/abstract/10.1103/PhysRevB.95.075146"
}

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Gresch2018

Dominik Gresch, Alexey Soluyanov
Calculating Topological Invariants with Z2Pack
Topological Matter 190, 63–92 (2018)
URL: https://link.springer.com/chapter/10.1007/978-3-319-76388-0_3
bibtex

@article{Gresch2018,
    author = "Gresch, Dominik and Soluyanov, Alexey",
    title = "Calculating Topological Invariants with Z2Pack",
    journal = "Topological Matter",
    volume = "190",
    pages = "63--92",
    year = "2018",
    month = "October",
    publisher = "Springer",
    doi = "10.1007/978-3-319-76388-0\_3",
    url = "https://link.springer.com/chapter/10.1007/978-3-319-76388-0\_3"
}

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Grimme2006

Stefan Grimme
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
J. Comput. Chem. 27, 1787-1799 (2006)
URL: https://doi.org/10.1002/jcc.20495
bibtex

@article{Grimme2006,
    author = "Grimme, Stefan",
    doi = "10.1002/jcc.20495",
    issn = "0192-8651, 1096-987X",
    journal = "J. Comput. Chem.",
    number = "15",
    pages = "1787-1799",
    publisher = "Wiley-Blackwell",
    source = "Crossref",
    title = "Semiempirical {GGA}-type density functional constructed with a long-range dispersion correction",
    url = "https://doi.org/10.1002/jcc.20495",
    volume = "27",
    year = "2006"
}

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Grimme2010

Stefan Grimme, Jens Antony, Stephan Ehrlich, Helge Krieg
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
The Journal of Chemical Physics 132, 154104 (2010)
URL: https://doi.org/10.1063/1.3382344
bibtex

@article{Grimme2010,
    author = "Grimme, Stefan and Antony, Jens and Ehrlich, Stephan and Krieg, Helge",
    doi = "10.1063/1.3382344",
    issn = "0021-9606, 1089-7690",
    journal = "The Journal of Chemical Physics",
    month = "April",
    number = "15",
    pages = "154104",
    publisher = "AIP Publishing",
    source = "Crossref",
    title = "A consistent and accurate ab initio parametrization of density functional dispersion correction {(DFT}-D) for the 94 elements H-Pu",
    url = "https://doi.org/10.1063/1.3382344",
    volume = "132",
    year = "2010"
}

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Grimme2011

Stefan Grimme, Stephan Ehrlich, Lars Goerigk
Effect of the damping function in dispersion corrected density functional theory
J. Comput. Chem. 32, 1456-1465 (2011)
URL: https://doi.org/10.1002/jcc.21759
bibtex

@article{Grimme2011,
    author = "Grimme, Stefan and Ehrlich, Stephan and Goerigk, Lars",
    doi = "10.1002/jcc.21759",
    issn = "0192-8651",
    journal = "J. Comput. Chem.",
    month = "March",
    number = "7",
    pages = "1456-1465",
    publisher = "Wiley-Blackwell",
    source = "Crossref",
    title = "Effect of the damping function in dispersion corrected density functional theory",
    url = "https://doi.org/10.1002/jcc.21759",
    volume = "32",
    year = "2011"
}

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Grimvall1981

G. Grimvall
The electron-phonon interaction in metals
North-Holland Pub. Co. : sole distributors for the U.S.A. and Canada, Elsevier North-Holland (1981)isbn: 9780444861054
URL: https://books.google.be/books?id=CkR9AAAAIAAJ
bibtex

@book{Grimvall1981,
    author = "Grimvall, G.",
    title = "The electron-phonon interaction in metals",
    isbn = "9780444861054",
    lccn = "lc81000365",
    series = "Selected topics in solid state physics",
    url = "https://books.google.be/books?id=CkR9AAAAIAAJ",
    year = "1981",
    publisher = "North-Holland Pub. Co. : sole distributors for the U.S.A. and Canada, Elsevier North-Holland"
}

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Grosse-Kunstleve2002

R. W. Grosse-Kunstleve, P. D. Adams
On the handling of atomic anisotropic displacement parameters
Journal of Applied Crystallography 35, 477–480 (2002)
URL: https://doi.org/10.1107/S0021889802008580
bibtex

@article{Grosse-Kunstleve2002,
    author = "Grosse-Kunstleve, R. W. and Adams, P. D.",
    title = "{On the handling of atomic anisotropic displacement parameters}",
    journal = "Journal of Applied Crystallography",
    year = "2002",
    volume = "35",
    number = "4",
    pages = "477--480",
    month = "Aug",
    doi = "10.1107/S0021889802008580",
    url = "https://doi.org/10.1107/S0021889802008580"
}

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Groth2017

Simon Groth, Tobias Dornheim, Travis Sjostrom, Fionn D. Malone, W. M. C. Foulkes, Michael Bonitz
Ab initio Exchange-Correlation Free Energy of the Uniform Electron Gas at Warm Dense Matter Conditions
Phys. Rev. Lett. 119, 135001 (2017)
URL: https://link.aps.org/doi/10.1103/PhysRevLett.119.135001
bibtex

@article{Groth2017,
    author = "Groth, Simon and Dornheim, Tobias and Sjostrom, Travis and Malone, Fionn D. and Foulkes, W. M. C. and Bonitz, Michael",
    title = "Ab initio Exchange-Correlation Free Energy of the Uniform Electron Gas at Warm Dense Matter Conditions",
    journal = "Phys. Rev. Lett.",
    volume = "119",
    issue = "13",
    pages = "135001",
    year = "2017",
    month = "Sep",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevLett.119.135001",
    url = "https://link.aps.org/doi/10.1103/PhysRevLett.119.135001"
}

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Gruning2009

Myrta Grüning, Andrea Marini, Xavier Gonze
Exciton-Plasmon States in Nanoscale Materials: Breakdown of the Tamm−Dancoff Approximation
Nano Lett. 9, 2820-2824 (2009)
URL: https://doi.org/10.1021/nl803717g
bibtex

@article{Gruning2009,
    author = "Grüning, Myrta and Marini, Andrea and Gonze, Xavier",
    doi = "10.1021/nl803717g",
    issn = "1530-6984, 1530-6992",
    journal = "Nano Lett.",
    month = "August",
    number = "8",
    pages = "2820-2824",
    publisher = "American Chemical Society (ACS)",
    source = "Crossref",
    title = "Exciton-Plasmon States in Nanoscale Materials: {Breakdown} of the {Tamm−Dancoff} Approximation",
    url = "https://doi.org/10.1021/nl803717g",
    volume = "9",
    year = "2009"
}

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Guido2013

Ciro A. Guido, Eric Brémond, Carlo Adamo, Pietro Cortona
Communication: One third: A new recipe for the PBE0 paradigm
The Journal of Chemical Physics 138, 021104 (2013)
URL: http://dx.doi.org/10.1063/1.4775591
bibtex

@article{Guido2013,
    author = "Guido, Ciro A. and Brémond, Eric and Adamo, Carlo and Cortona, Pietro",
    publisher = "AIP Publishing",
    doi = "10.1063/1.4775591",
    title = "Communication: {One} third: {A} new recipe for the {PBE0} paradigm",
    url = "http://dx.doi.org/10.1063/1.4775591",
    journal = "The Journal of Chemical Physics",
    issn = "0021-9606, 1089-7690",
    number = "2",
    month = "January",
    volume = "138",
    source = "Crossref",
    year = "2013",
    pages = "021104"
}

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Gull2011

Emanuel Gull, Andrew J. Millis, Alexander I. Lichtenstein, Alexey N. Rubtsov, Matthias Troyer, Philipp Werner
Continuous-time Monte Carlo methods for quantum impurity models
Rev. Mod. Phys. 83, 349-404 (2011)
URL: https://doi.org/10.1103/revmodphys.83.349
bibtex

@article{Gull2011,
    author = "Gull, Emanuel and Millis, Andrew J. and Lichtenstein, Alexander I. and Rubtsov, Alexey N. and Troyer, Matthias and Werner, Philipp",
    doi = "10.1103/revmodphys.83.349",
    issn = "0034-6861, 1539-0756",
    journal = "Rev. Mod. Phys.",
    month = "May",
    number = "2",
    pages = "349-404",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Continuous-time Monte Carlo methods for quantum impurity models",
    url = "https://doi.org/10.1103/revmodphys.83.349",
    volume = "83",
    year = "2011"
}

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Gunnarsson1976

O. Gunnarsson, B. I. Lundqvist
Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism
Phys. Rev. B 13, 4274-4298 (1976)
URL: http://dx.doi.org/10.1103/physrevb.13.4274
bibtex

@article{Gunnarsson1976,
    author = "Gunnarsson, O. and Lundqvist, B. I.",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevb.13.4274",
    title = "Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism",
    url = "http://dx.doi.org/10.1103/physrevb.13.4274",
    journal = "Phys. Rev. B",
    issn = "0556-2805",
    number = "10",
    month = "May",
    volume = "13",
    source = "Crossref",
    year = "1976",
    pages = "4274-4298"
}

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Guster2021

Bogdan Guster, Pedro Melo, Bradley A. A. Martin, V'eronique Brousseau-Couture, Joao C. de Abreu, Anna Miglio, Matteo Giantomassi, Michel C^ot'e, Jarvist M. Frost, Matthieu J. Verstraete, Xavier Gonze
Fr"ohlich polaron effective mass and localization length in cubic materials: Degenerate and anisotropic electronic bands
Phys. Rev. B 104, 235123 (2021)
URL: https://link.aps.org/doi/10.1103/PhysRevB.104.235123
bibtex

@article{Guster2021,
    author = "Guster, Bogdan and Melo, Pedro and Martin, Bradley A. A. and Brousseau-Couture, V\'eronique and de Abreu, Joao C. and Miglio, Anna and Giantomassi, Matteo and C\^ot\'e, Michel and Frost, Jarvist M. and Verstraete, Matthieu J. and Gonze, Xavier",
    title = {Fr\"ohlich polaron effective mass and localization length in cubic materials: Degenerate and anisotropic electronic bands},
    journal = "Phys. Rev. B",
    volume = "104",
    issue = "23",
    pages = "235123",
    numpages = "16",
    year = "2021",
    month = "Dec",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.104.235123",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.104.235123"
}

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Gygi1986

F. Gygi, A. Baldereschi
Self-consistent Hartree-Fock and screened-exchange calculations in solids: Application to silicon
Phys. Rev. B 34, 4405–4408 (1986)
URL: https://link.aps.org/doi/10.1103/PhysRevB.34.4405
bibtex

@article{Gygi1986,
    author = "Gygi, F. and Baldereschi, A.",
    title = "Self-consistent Hartree-Fock and screened-exchange calculations in solids: Application to silicon",
    journal = "Phys. Rev. B",
    volume = "34",
    issue = "6",
    pages = "4405--4408",
    numpages = "0",
    year = "1986",
    month = "Sep",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.34.4405",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.34.4405"
}

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Haas2011

Philipp Haas, Fabien Tran, Peter Blaha, Karlheinz Schwarz
Construction of an optimal GGA functional for molecules and solids
Phys. Rev. B 83, 205117 (2011)
URL: http://dx.doi.org/10.1103/physrevb.83.205117
bibtex

@article{Haas2011,
    author = "Haas, Philipp and Tran, Fabien and Blaha, Peter and Schwarz, Karlheinz",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevb.83.205117",
    title = "Construction of an optimal {GGA} functional for molecules and solids",
    url = "http://dx.doi.org/10.1103/physrevb.83.205117",
    journal = "Phys. Rev. B",
    issn = "1098-0121, 1550-235X",
    number = "20",
    month = "May",
    volume = "83",
    source = "Crossref",
    year = "2011",
    pages = "205117"
}

Close

Hahn1983

T. Hahn
International tables for ctystallography
D. Reidel Publushing Company (1983)

bibtex

@book{Hahn1983,
    author = "Hahn, T.",
    publisher = "D. Reidel Publushing Company",
    title = "International tables for ctystallography",
    year = "1983"
}

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Hairer2003

E. Hairer, C. Lubich, G. Wanner
Geometric numerical integration illustrated by the Stomer-Verlet Method
Acta Numerica 12, 399-450 (2003)
URL: https://doi.org/10.1017/S0962492902000144
bibtex

@article{Hairer2003,
    author = "Hairer, E. and Lubich, C. and Wanner, G.",
    title = "Geometric numerical integration illustrated by the Stomer-Verlet Method",
    journal = "Acta Numerica",
    year = "2003",
    pages = "399-450",
    volume = "12",
    url = "https://doi.org/10.1017/S0962492902000144"
}

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Hamann1979

D. R. Hamann, M. Schlüter, C. Chiang
Norm-Conserving Pseudopotentials
Phys. Rev. Lett. 43, 1494-1497 (1979)
URL: https://doi.org/10.1103/physrevlett.43.1494
bibtex

@article{Hamann1979,
    author = "Hamann, D. R. and Schlüter, M. and Chiang, C.",
    doi = "10.1103/physrevlett.43.1494",
    issn = "0031-9007",
    journal = "Phys. Rev. Lett.",
    month = "November",
    number = "20",
    pages = "1494-1497",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Norm-Conserving Pseudopotentials",
    url = "https://doi.org/10.1103/physrevlett.43.1494",
    volume = "43",
    year = "1979"
}

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Hamann1989

D. R. Hamann
Generalized norm-conserving pseudopotentials
Phys. Rev. B 40, 2980-2987 (1989)
URL: https://doi.org/10.1103/physrevb.40.2980
bibtex

@article{Hamann1989,
    author = "Hamann, D. R.",
    doi = "10.1103/physrevb.40.2980",
    issn = "0163-1829",
    journal = "Phys. Rev. B",
    month = "August",
    number = "5",
    pages = "2980-2987",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Generalized norm-conserving pseudopotentials",
    url = "https://doi.org/10.1103/physrevb.40.2980",
    volume = "40",
    year = "1989"
}

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Hamann2005

D. R. Hamann, Xifan Wu, Karin M. Rabe, David Vanderbilt
Metric tensor formulation of strain in density-functional perturbation theory
Phys. Rev. B 71, 035117 (2005)
URL: https://doi.org/10.1103/physrevb.71.035117
bibtex

@article{Hamann2005,
    author = "Hamann, D. R. and Wu, Xifan and Rabe, Karin M. and Vanderbilt, David",
    doi = "10.1103/physrevb.71.035117",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "January",
    number = "3",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Metric tensor formulation of strain in density-functional perturbation theory",
    url = "https://doi.org/10.1103/physrevb.71.035117",
    volume = "71",
    year = "2005",
    pages = "035117"
}

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Hamann2009

D. R. Hamann, David Vanderbilt
Maximally localized Wannier functions for GW quasiparticles
Phys. Rev. B 79, 045109 (2009)
URL: http://dx.doi.org/10.1103/physrevb.79.045109
bibtex

@article{Hamann2009,
    author = "Hamann, D. R. and Vanderbilt, David",
    doi = "10.1103/physrevb.79.045109",
    number = "4",
    source = "Crossref",
    url = "http://dx.doi.org/10.1103/physrevb.79.045109",
    volume = "79",
    pages = "045109",
    journal = "Phys. Rev. B",
    publisher = "American Physical Society (APS)",
    title = "Maximally localized Wannier functions for {GW} quasiparticles",
    issn = "1098-0121, 1550-235X",
    year = "2009",
    month = "January"
}

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Hamann2013

D. R. Hamann
Optimized norm-conserving Vanderbilt pseudopotentials
Phys. Rev. B 88, 085117 (2013)
URL: https://doi.org/10.1103/physrevb.88.085117
bibtex

@article{Hamann2013,
    author = "Hamann, D. R.",
    doi = "10.1103/physrevb.88.085117",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "August",
    number = "8",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Optimized norm-conserving Vanderbilt pseudopotentials",
    url = "https://doi.org/10.1103/physrevb.88.085117",
    volume = "88",
    year = "2013",
    pages = "085117"
}

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Hammer1999

B. Hammer, L. B. Hansen, J. K. Nørskov
Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals
Phys. Rev. B 59, 7413-7421 (1999)
URL: http://dx.doi.org/10.1103/physrevb.59.7413
bibtex

@article{Hammer1999,
    author = "Hammer, B. and Hansen, L. B. and Nørskov, J. K.",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevb.59.7413",
    title = "Improved adsorption energetics within density-functional theory using revised Perdew-{Burke}-Ernzerhof functionals",
    url = "http://dx.doi.org/10.1103/physrevb.59.7413",
    journal = "Phys. Rev. B",
    issn = "0163-1829, 1095-3795",
    number = "11",
    month = "March",
    volume = "59",
    source = "Crossref",
    year = "1999",
    pages = "7413-7421"
}

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Hamprecht1998

Fred A. Hamprecht, Aron J. Cohen, David J. Tozer, Nicholas C. Handy
Development and assessment of new exchange-correlation functionals
The Journal of Chemical Physics 109, 6264-6271 (1998)
URL: http://dx.doi.org/10.1063/1.477267
bibtex

@article{Hamprecht1998,
    author = "Hamprecht, Fred A. and Cohen, Aron J. and Tozer, David J. and Handy, Nicholas C.",
    publisher = "AIP Publishing",
    doi = "10.1063/1.477267",
    title = "Development and assessment of new exchange-correlation functionals",
    url = "http://dx.doi.org/10.1063/1.477267",
    journal = "The Journal of Chemical Physics",
    issn = "0021-9606, 1089-7690",
    number = "15",
    month = "October",
    volume = "109",
    source = "Crossref",
    year = "1998",
    pages = "6264-6271"
}

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Handy1998

Nicholas C. Handy, David J. Tozer
The development of new exchange-correlation functionals: 3
Molecular Physics 94, 707-715 (1998)
URL: http://dx.doi.org/10.1080/002689798167863
bibtex

@article{Handy1998,
    author = "Handy, Nicholas C. and Tozer, David J.",
    publisher = "Informa UK Limited",
    doi = "10.1080/002689798167863",
    title = "The development of new exchange-correlation functionals: {3}",
    url = "http://dx.doi.org/10.1080/002689798167863",
    journal = "Molecular Physics",
    issn = "0026-8976, 1362-3028",
    number = "4",
    month = "July",
    volume = "94",
    source = "Crossref",
    year = "1998",
    pages = "707-715"
}

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Handy2001

Nicholas C. Handy, Aron J. Cohen
Left-right correlation energy
Molecular Physics 99, 403-412 (2001)
URL: http://dx.doi.org/10.1080/00268970010018431
bibtex

@article{Handy2001,
    author = "Handy, Nicholas C. and Cohen, Aron J.",
    publisher = "Informa UK Limited",
    doi = "10.1080/00268970010018431",
    title = "Left-right correlation energy",
    url = "http://dx.doi.org/10.1080/00268970010018431",
    journal = "Molecular Physics",
    issn = "0026-8976, 1362-3028",
    number = "5",
    month = "March",
    volume = "99",
    source = "Crossref",
    year = "2001",
    pages = "403-412"
}

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Handy2002

Nicholas C. Handy, Aron J. Cohen
A dynamical correlation functional
The Journal of Chemical Physics 116, 5411-5418 (2002)
URL: https://doi.org/10.1063/1.1457432
bibtex

@article{Handy2002,
    author = "Handy, Nicholas C. and Cohen, Aron J.",
    title = "A dynamical correlation functional",
    journal = "The Journal of Chemical Physics",
    volume = "116",
    number = "13",
    pages = "5411-5418",
    year = "2002",
    doi = "10.1063/1.1457432",
    URL = "https://doi.org/10.1063/1.1457432"
}

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Harju2013

Ari Harju, Topi Siro, Filippo Federici Canova, Samuli Hakala, Teemu Rantalaiho
Computational Physics on Graphics Processing Units
Springer-Verlag (2013)isbn: 978-3-642-36802-8
URL: http://dx.doi.org/10.1007/978-3-642-36803-5_1
bibtex

@inproceedings{Harju2013,
    author = "Harju, Ari and Siro, Topi and Canova, Filippo Federici and Hakala, Samuli and Rantalaiho, Teemu",
    title = "Computational Physics on Graphics Processing Units",
    booktitle = "Proceedings of the 11th International Conference on Applied Parallel and Scientific Computing",
    series = "PARA'12",
    year = "2013",
    isbn = "978-3-642-36802-8",
    location = "Helsinki, Finland",
    pages = "3--26",
    numpages = "24",
    url = "http://dx.doi.org/10.1007/978-3-642-36803-5\_1",
    doi = "10.1007/978-3-642-36803-5\_1",
    acmid = "2451766",
    publisher = "Springer-Verlag",
    address = "Berlin, Heidelberg",
    keywords = "computational physics, graphics processing units"
}

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Harl2010

Judith Harl, Laurids Schimka, Georg Kresse
Assessing the quality of the random phase approximation for lattice constants and atomization energies of solids
Phys. Rev. B 81, 115126 (2010)
URL: https://doi.org/10.1103/physrevb.81.115126
bibtex

@article{Harl2010,
    author = "Harl, Judith and Schimka, Laurids and Kresse, Georg",
    doi = "10.1103/physrevb.81.115126",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "March",
    number = "11",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Assessing the quality of the random phase approximation for lattice constants and atomization energies of solids",
    url = "https://doi.org/10.1103/physrevb.81.115126",
    volume = "81",
    year = "2010",
    pages = "115126"
}

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Hartwigsen1998

C. Hartwigsen, S. Goedecker, J. Hutter
Relativistic separable dual-space Gaussian pseudopotentials from H to Rn
Phys. Rev. B 58, 3641-3662 (1998)
URL: https://doi.org/10.1103/physrevb.58.3641
bibtex

@article{Hartwigsen1998,
    author = "Hartwigsen, C. and Goedecker, S. and Hutter, J.",
    doi = "10.1103/physrevb.58.3641",
    issn = "0163-1829, 1095-3795",
    journal = "Phys. Rev. B",
    month = "August",
    number = "7",
    pages = "3641-3662",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Relativistic separable dual-space {Gaussian} pseudopotentials from H to Rn",
    url = "https://doi.org/10.1103/physrevb.58.3641",
    volume = "58",
    year = "1998"
}

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Haydock1980

Roger Haydock
The recursive solution of the Schrödinger equation
Comput. Phys. Commun. 20, 11-16 (1980)
URL: https://doi.org/10.1016/0010-4655(80)90101-0
bibtex

@article{Haydock1980,
    author = "Haydock, Roger",
    doi = "10.1016/0010-4655(80)90101-0",
    issn = "0010-4655",
    journal = "Comput. Phys. Commun.",
    month = "September",
    number = "1",
    pages = "11-16",
    publisher = "Elsevier BV",
    source = "Crossref",
    title = "The recursive solution of the {Schrödinger} equation",
    url = "https://doi.org/10.1016/0010-4655(80)90101-0",
    volume = "20",
    year = "1980"
}

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He2014

Lianhua He, Fang Liu, Geoffroy Hautier, Micael J. T. Oliveira, Miguel A. L. Marques, Fernando D. Vila, J. J. Rehr, G.-M. Rignanese, Aihui Zhou
Accuracy of generalized gradient approximation functionals for density-functional perturbation theory calculations
Phys. Rev. B 89, 064305 (2014)
URL: https://doi.org/10.1103/physrevb.89.064305
bibtex

@article{He2014,
    author = "He, Lianhua and Liu, Fang and Hautier, Geoffroy and Oliveira, Micael J. T. and Marques, Miguel A. L. and Vila, Fernando D. and Rehr, J. J. and Rignanese, G.-M. and Zhou, Aihui",
    doi = "10.1103/physrevb.89.064305",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "February",
    number = "6",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Accuracy of generalized gradient approximation functionals for density-functional perturbation theory calculations",
    url = "https://doi.org/10.1103/physrevb.89.064305",
    volume = "89",
    year = "2014",
    pages = "064305"
}

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Hedin1965

Lars Hedin
New Method for Calculating the One-Particle Green’s Function with Application to the Electron-Gas Problem
Phys. Rev. 139, A796-A823 (1965)
URL: https://doi.org/10.1103/physrev.139.a796
bibtex

@article{Hedin1965,
    author = "Hedin, Lars",
    doi = "10.1103/physrev.139.a796",
    issn = "0031-899X",
    journal = "Phys. Rev.",
    month = "August",
    number = "3A",
    pages = "A796-A823",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem",
    url = "https://doi.org/10.1103/physrev.139.a796",
    volume = "139",
    year = "1965"
}

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Hedin1971

L Hedin, B I Lundqvist
Explicit local exchange-correlation potentials
J. Phys. C: Solid State Phys. 4, 2064-2083 (1971)
URL: http://dx.doi.org/10.1088/0022-3719/4/14/022
bibtex

@article{Hedin1971,
    author = "Hedin, L and Lundqvist, B I",
    publisher = "IOP Publishing",
    doi = "10.1088/0022-3719/4/14/022",
    title = "Explicit local exchange-correlation potentials",
    url = "http://dx.doi.org/10.1088/0022-3719/4/14/022",
    journal = "J. Phys. C: Solid State Phys.",
    issn = "0022-3719",
    number = "14",
    month = "October",
    volume = "4",
    source = "Crossref",
    year = "1971",
    pages = "2064-2083"
}

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Hellman2011

O. Hellman, I. A. Abrikosov, S. I. Simak
Lattice dynamics of anharmonic solids from first principles
Phys. Rev. B 84, 180301 (2011)
URL: https://link.aps.org/doi/10.1103/PhysRevB.84.180301
bibtex

@article{Hellman2011,
    author = "Hellman, O. and Abrikosov, I. A. and Simak, S. I.",
    title = "Lattice dynamics of anharmonic solids from first principles",
    journal = "Phys. Rev. B",
    volume = "84",
    issue = "18",
    pages = "180301",
    numpages = "4",
    year = "2011",
    month = "Nov",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.84.180301",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.84.180301"
}

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Hellman2013

O. Hellman, P. Steneteg, I. A. Abrikosov, S. I. Simak
Temperature dependent effective potential method for accurate free energy calculations of solids
Phys. Rev. B 87, 104111 (2013)
URL: https://link.aps.org/doi/10.1103/PhysRevB.87.104111
bibtex

@article{Hellman2013,
    author = "Hellman, O. and Steneteg, P. and Abrikosov, I. A. and Simak, S. I.",
    title = "Temperature dependent effective potential method for accurate free energy calculations of solids",
    journal = "Phys. Rev. B",
    volume = "87",
    issue = "10",
    pages = "104111",
    numpages = "8",
    year = "2013",
    month = "Mar",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.87.104111",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.87.104111"
}

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Hellman2013a

O. Hellman, I. A. Abrikosov
Temperature-dependent effective third-order interatomic force constants from first principles
Phys. Rev. B 88, 144301 (2013)
URL: http://dx.doi.org/10.1103/physrevb.88.144301
bibtex

@article{Hellman2013a,
    author = "Hellman, O. and Abrikosov, I. A.",
    title = "Temperature-dependent effective third-order interatomic force constants from first principles",
    journal = "Phys. Rev. B",
    volume = "88",
    issue = "14",
    pages = "144301",
    numpages = "5",
    year = "2013",
    month = "Oct",
    publisher = "American Physical Society",
    doi = "10.1103/physrevb.88.144301",
    url = "http://dx.doi.org/10.1103/physrevb.88.144301"
}

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Hellwege1985

Electrical Resistivity, Thermoelectrical Power and Optical Properties
Springer-Verlag (1985)isbn: 354011694X
URL: https://doi.org/10.1007/b19992
bibtex

@book{Hellwege1985,
    doi = "10.1007/b19992",
    publisher = "Springer-Verlag",
    source = "Crossref",
    title = "Electrical Resistivity, Thermoelectrical Power and Optical Properties",
    url = "https://doi.org/10.1007/b19992",
    year = "1985",
    isbn = "354011694X"
}

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Henderson2008

Thomas M. Henderson, Benjamin G. Janesko, Gustavo E. Scuseria
Generalized gradient approximation model exchange holes for range-separated hybrids
The Journal of Chemical Physics 128, 194105 (2008)
URL: http://dx.doi.org/10.1063/1.2921797
bibtex

@article{Henderson2008,
    author = "Henderson, Thomas M. and Janesko, Benjamin G. and Scuseria, Gustavo E.",
    publisher = "AIP Publishing",
    doi = "10.1063/1.2921797",
    title = "Generalized gradient approximation model exchange holes for range-separated hybrids",
    url = "http://dx.doi.org/10.1063/1.2921797",
    journal = "The Journal of Chemical Physics",
    issn = "0021-9606, 1089-7690",
    number = "19",
    month = "May",
    volume = "128",
    source = "Crossref",
    year = "2008",
    pages = "194105"
}

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Hendrikse1995

Z.W. Hendrikse, M.O. Elout, W.J.A. Maaskant
Computation of the independent elements of the dynamical matrix
Computer Physics Communications 86, 297 - 311 (1995)
URL: http://www.sciencedirect.com/science/article/pii/001046559400164W
bibtex

@article{Hendrikse1995,
    author = "Hendrikse, Z.W. and Elout, M.O. and Maaskant, W.J.A.",
    title = "Computation of the independent elements of the dynamical matrix",
    journal = "Computer Physics Communications",
    volume = "86",
    number = "3",
    pages = "297 - 311",
    year = "1995",
    issn = "0010-4655",
    doi = "https://doi.org/10.1016/0010-4655(94)00164-W",
    url = "http://www.sciencedirect.com/science/article/pii/001046559400164W"
}

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Henkelman2000

Graeme Henkelman, Hannes Jónsson
Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
The Journal of Chemical Physics 113, 9978-9985 (2000)
URL: https://doi.org/10.1063/1.1323224
bibtex

@article{Henkelman2000,
    author = "Henkelman, Graeme and Jónsson, Hannes",
    doi = "10.1063/1.1323224",
    issn = "0021-9606, 1089-7690",
    journal = "The Journal of Chemical Physics",
    month = "December",
    number = "22",
    pages = "9978-9985",
    publisher = "AIP Publishing",
    source = "Crossref",
    title = "Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points",
    url = "https://doi.org/10.1063/1.1323224",
    volume = "113",
    year = "2000"
}

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Henkelman2000a

G. Henkelman, B. P. Uberuaga, H. Jonsson
A climbing image nudged elastic band method for finding saddle points and minimum energy paths
The Journal of Chem. Phys. 113, 9901 (2000)
DOI: https://doi.org/10.1063/1.1329672
bibtex

@article{Henkelman2000a,
    author = "Henkelman, G. and Uberuaga, B. P. and Jonsson, H.",
    title = "A climbing image nudged elastic band method for finding saddle points and minimum energy paths",
    journal = "The Journal of Chem. Phys.",
    year = "2000",
    pages = "9901",
    volume = "113",
    doi = "10.1063/1.1329672"
}

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Henkelman2006

Graeme Henkelman, Andri Arnaldsson, Hannes Jónsson
A fast and robust algorithm for Bader decomposition of charge density
Computational Materials Science 36, 354-360 (2006)
URL: http://dx.doi.org/10.1016/j.commatsci.2005.04.010
bibtex

@article{Henkelman2006,
    author = "Henkelman, Graeme and Arnaldsson, Andri and Jónsson, Hannes",
    doi = "10.1016/j.commatsci.2005.04.010",
    number = "3",
    pages = "354-360",
    source = "Crossref",
    url = "http://dx.doi.org/10.1016/j.commatsci.2005.04.010",
    volume = "36",
    journal = "Computational Materials Science",
    publisher = "Elsevier BV",
    title = "A fast and robust algorithm for Bader decomposition of charge density",
    issn = "0927-0256",
    year = "2006",
    month = "June"
}

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Herman1969

Frank Herman, John P. Van Dyke, Irene B. Ortenburger
Improved Statistical Exchange Approximation for Inhomogeneous Many-Electron Systems
Phys. Rev. Lett. 22, 807-811 (1969)
URL: http://dx.doi.org/10.1103/physrevlett.22.807
bibtex

@article{Herman1969,
    author = "Herman, Frank and Van Dyke, John P. and Ortenburger, Irene B.",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevlett.22.807",
    title = "Improved Statistical Exchange Approximation for Inhomogeneous Many-Electron Systems",
    url = "http://dx.doi.org/10.1103/physrevlett.22.807",
    journal = "Phys. Rev. Lett.",
    issn = "0031-9007",
    number = "16",
    month = "April",
    volume = "22",
    source = "Crossref",
    year = "1969",
    pages = "807-811"
}

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Herman2009

F. Herman, I. B. Ortenburger, J. P. Van Dyke
A method for improving the physical realism of first-principles band structure calculations
Int. J. Quantum Chem. 4, 827-846 (2009)
URL: http://dx.doi.org/10.1002/qua.560040746
bibtex

@article{Herman2009,
    author = "Herman, F. and Ortenburger, I. B. and Van Dyke, J. P.",
    publisher = "Wiley",
    doi = "10.1002/qua.560040746",
    title = "A method for improving the physical realism of first-principles band structure calculations",
    url = "http://dx.doi.org/10.1002/qua.560040746",
    journal = "Int. J. Quantum Chem.",
    issn = "0020-7608, 1097-461X",
    number = "S3B",
    month = "June",
    volume = "4",
    source = "Crossref",
    year = "2009",
    pages = "827-846"
}

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Hermet2009

P Hermet, M Veithen, Ph Ghosez
Raman scattering intensities in BaTiO3 and PbTiO3 prototypical ferroelectrics from density functional theory
J. Phys.: Condens. Matter 21, 215901 (2009)
URL: https://doi.org/10.1088/0953-8984/21/21/215901
bibtex

@article{Hermet2009,
    author = "Hermet, P and Veithen, M and Ghosez, Ph",
    doi = "10.1088/0953-8984/21/21/215901",
    issn = "0953-8984, 1361-648X",
    journal = "J. Phys.: Condens. Matter",
    month = "April",
    number = "21",
    pages = "215901",
    publisher = "IOP Publishing",
    source = "Crossref",
    title = "Raman scattering intensities in BaTiO3 and PbTiO3 prototypical ferroelectrics from density functional theory",
    url = "https://doi.org/10.1088/0953-8984/21/21/215901",
    volume = "21",
    year = "2009"
}

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Heyd2003

Jochen Heyd, Gustavo E. Scuseria, Matthias Ernzerhof
Hybrid functionals based on a screened Coulomb potential
The Journal of Chemical Physics 118, 8207-8215 (2003)
URL: http://dx.doi.org/10.1063/1.1564060
bibtex

@article{Heyd2003,
    author = "Heyd, Jochen and Scuseria, Gustavo E. and Ernzerhof, Matthias",
    publisher = "AIP Publishing",
    doi = "10.1063/1.1564060",
    title = "Hybrid functionals based on a screened Coulomb potential",
    url = "http://dx.doi.org/10.1063/1.1564060",
    journal = "The Journal of Chemical Physics",
    issn = "0021-9606, 1089-7690",
    number = "18",
    month = "May",
    volume = "118",
    source = "Crossref",
    year = "2003",
    pages = "8207-8215"
}

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Heyd2006

Jochen Heyd, Gustavo E. Scuseria, Matthias Ernzerhof
Erratum: hybrid functionals based on a screened Coulomb potential - J. Chem. Phys. 118, 8207 (2003)
The Journal of Chemical Physics 124, 219906 (2006)
URL: http://dx.doi.org/10.1063/1.2204597
bibtex

@article{Heyd2006,
    author = "Heyd, Jochen and Scuseria, Gustavo E. and Ernzerhof, Matthias",
    publisher = "AIP Publishing",
    doi = "10.1063/1.2204597",
    title = "Erratum: hybrid functionals based on a screened Coulomb potential - J. Chem. Phys. 118, 8207 (2003)",
    url = "http://dx.doi.org/10.1063/1.2204597",
    journal = "The Journal of Chemical Physics",
    issn = "0021-9606, 1089-7690",
    number = "21",
    month = "June",
    volume = "124",
    source = "Crossref",
    year = "2006",
    pages = "219906"
}

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Hobbs2000

D. Hobbs, G. Kresse, J. Hafner
Fully unconstrained noncollinear magnetism within the projector augmented-wave method
Phys. Rev. B 62, 11556-11570 (2000)
URL: http://dx.doi.org/10.1103/physrevb.62.11556
bibtex

@article{Hobbs2000,
    author = "Hobbs, D. and Kresse, G. and Hafner, J.",
    doi = "10.1103/physrevb.62.11556",
    number = "17",
    pages = "11556-11570",
    source = "Crossref",
    url = "http://dx.doi.org/10.1103/physrevb.62.11556",
    volume = "62",
    journal = "Phys. Rev. B",
    publisher = "American Physical Society (APS)",
    title = "Fully unconstrained noncollinear magnetism within the projector augmented-wave method",
    issn = "0163-1829, 1095-3795",
    year = "2000",
    month = "November"
}

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Hohenberg1964

P. Hohenberg, W. Kohn
Inhomogeneous Electron Gas
Phys. Rev. 136, B864-B871 (1964)
URL: https://doi.org/10.1103/physrev.136.b864
bibtex

@article{Hohenberg1964,
    author = "Hohenberg, P. and Kohn, W.",
    doi = "10.1103/physrev.136.b864",
    issn = "0031-899X",
    journal = "Phys. Rev.",
    month = "November",
    number = "3B",
    pages = "B864-B871",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Inhomogeneous Electron Gas",
    url = "https://doi.org/10.1103/physrev.136.b864",
    volume = "136",
    year = "1964"
}

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Hollebon2022

P. Hollebon, T. Sjostrom
Hybrid Kohn-Sham + Thomas-Fermi scheme for high-temperature density functional theory
Phy. Rev. B 105, 235114 (2022)

bibtex

@article{Hollebon2022,
    author = "Hollebon, P. and Sjostrom, T.",
    journal = "Phy. Rev. B",
    pages = "235114",
    title = "Hybrid Kohn-Sham + Thomas-Fermi scheme for high-temperature density functional theory",
    volume = "105",
    year = "2022"
}

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Holzwarth1997

N. A. W. Holzwarth, G. E. Matthews, R. B. Dunning, A. R. Tackett, Y. Zeng
Comparison of the projector augmented-wave, pseudopotential, and linearized augmented-plane-wave formalisms for density-functional calculations of solids
Phys. Rev. B 55, 2005-2017 (1997)
URL: http://dx.doi.org/10.1103/physrevb.55.2005
bibtex

@article{Holzwarth1997,
    author = "Holzwarth, N. A. W. and Matthews, G. E. and Dunning, R. B. and Tackett, A. R. and Zeng, Y.",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevb.55.2005",
    title = "Comparison of the projector augmented-wave, pseudopotential, and linearized augmented-plane-wave formalisms for density-functional calculations of solids",
    url = "http://dx.doi.org/10.1103/physrevb.55.2005",
    journal = "Phys. Rev. B",
    issn = "0163-1829, 1095-3795",
    number = "4",
    month = "January",
    volume = "55",
    source = "Crossref",
    year = "1997",
    pages = "2005-2017"
}

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Holzwarth2001

N.A.W. Holzwarth, A.R. Tackett, G.E. Matthews
A Projector Augmented Wave (PAW) code for electronic structure calculations, Part I: Atompaw for generating atom-centered functions
Comput. Phys. Commun. 135, 329-347 (2001)
URL: https://doi.org/10.1016/s0010-4655(00)00244-7
bibtex

@article{Holzwarth2001,
    author = "Holzwarth, N.A.W. and Tackett, A.R. and Matthews, G.E.",
    doi = "10.1016/s0010-4655(00)00244-7",
    issn = "0010-4655",
    journal = "Comput. Phys. Commun.",
    month = "April",
    number = "3",
    pages = "329-347",
    publisher = "Elsevier BV",
    source = "Crossref",
    title = "A Projector Augmented Wave {(PAW)} code for electronic structure calculations, Part I: {Atompaw} for generating atom-centered functions",
    url = "https://doi.org/10.1016/s0010-4655(00)00244-7",
    volume = "135",
    year = "2001"
}

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Honma1977

Akio Honma
Dipolar Lattice-Sums with Applications to the Exciton Bands of Anthracene Crystal and the Crystal Field due to Point Charges
Journal of the Physical Society of Japan 42, 1129-1135 (1977)
URL: https://doi.org/10.1143/JPSJ.42.1129
bibtex

@article{Honma1977,
    author = "Honma, Akio",
    title = "Dipolar Lattice-Sums with Applications to the Exciton Bands of Anthracene Crystal and the Crystal Field due to Point Charges",
    journal = "Journal of the Physical Society of Japan",
    volume = "42",
    number = "4",
    pages = "1129-1135",
    year = "1977",
    doi = "10.1143/JPSJ.42.1129",
    URL = "https://doi.org/10.1143/JPSJ.42.1129"
}

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Huang1993

Ming-Zhu Huang, W. Y. Ching
Calculation of optical excitations in cubic semiconductors. I. Electronic structure and linear response
Phys. Rev. B 47, 9449-9463 (1993)
URL: https://doi.org/10.1103/physrevb.47.9449
bibtex

@article{Huang1993,
    author = "Huang, Ming-Zhu and Ching, W. Y.",
    title = "Calculation of optical excitations in cubic semiconductors. I. Electronic structure and linear response",
    journal = "Phys. Rev. B",
    volume = "47",
    number = "15",
    pages = "9449-9463",
    year = "1993",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    doi = "10.1103/physrevb.47.9449",
    issn = "0163-1829, 1095-3795",
    url = "https://doi.org/10.1103/physrevb.47.9449",
    month = "April"
}

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Hufner1984

S. H"ufner, J. Osterwalder, T. Riesterer, F. Hulliger
Photoemission and inverse photoemission spectroscopy of NiO
Solid State Communications 52, 793-796 (1984)
URL: http://dx.doi.org/10.1016/0038-1098(84)90007-3
bibtex

@article{Hufner1984,
    author = {H\"ufner, S. and Osterwalder, J. and Riesterer, T. and Hulliger, F.},
    publisher = "Elsevier BV",
    doi = "10.1016/0038-1098(84)90007-3",
    title = "Photoemission and inverse photoemission spectroscopy of {NiO}",
    url = "http://dx.doi.org/10.1016/0038-1098(84)90007-3",
    journal = "Solid State Communications",
    issn = "0038-1098",
    number = "9",
    month = "December",
    volume = "52",
    source = "Crossref",
    year = "1984",
    pages = "793-796"
}

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Hughes1996

James L. P. Hughes, J. E. Sipe
Calculation of second-order optical response in semiconductors
Phys. Rev. B 53, 10751-10763 (1996)
URL: https://doi.org/10.1103/physrevb.53.10751
bibtex

@article{Hughes1996,
    author = "Hughes, James L. P. and Sipe, J. E.",
    doi = "10.1103/physrevb.53.10751",
    issn = "0163-1829, 1095-3795",
    journal = "Phys. Rev. B",
    month = "April",
    number = "16",
    pages = "10751-10763",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Calculation of second-order optical response in semiconductors",
    url = "https://doi.org/10.1103/physrevb.53.10751",
    volume = "53",
    year = "1996"
}

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Hybertsen1985

Mark S. Hybertsen, Steven G. Louie
First-Principles Theory of Quasiparticles: Calculation of Band Gaps in Semiconductors and Insulators
Phys. Rev. Lett. 55, 1418-1421 (1985)
URL: https://doi.org/10.1103/physrevlett.55.1418
bibtex

@article{Hybertsen1985,
    author = "Hybertsen, Mark S. and Louie, Steven G.",
    doi = "10.1103/physrevlett.55.1418",
    issn = "0031-9007",
    journal = "Phys. Rev. Lett.",
    month = "September",
    number = "13",
    pages = "1418-1421",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "First-Principles Theory of Quasiparticles: {Calculation} of Band Gaps in Semiconductors and Insulators",
    url = "https://doi.org/10.1103/physrevlett.55.1418",
    volume = "55",
    year = "1985"
}

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Hybertsen1986

Mark S. Hybertsen, Steven G. Louie
Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies
Phys. Rev. B 34, 5390-5413 (1986)
URL: https://doi.org/10.1103/physrevb.34.5390
bibtex

@article{Hybertsen1986,
    author = "Hybertsen, Mark S. and Louie, Steven G.",
    doi = "10.1103/physrevb.34.5390",
    issn = "0163-1829",
    journal = "Phys. Rev. B",
    month = "October",
    number = "8",
    pages = "5390-5413",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Electron correlation in semiconductors and insulators: {Band} gaps and quasiparticle energies",
    url = "https://doi.org/10.1103/physrevb.34.5390",
    volume = "34",
    year = "1986"
}

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Hybertsen1989

Mark S. Hybertsen, Michael Schl"uter, Niels E. Christensen
Calculation of Coulomb-interaction parameters for $La_2$$CuO_4$ using a constrained-density-functional approach
Phys. Rev. B 39, 9028–9041 (1989)
URL: https://link.aps.org/doi/10.1103/PhysRevB.39.9028
bibtex

@article{Hybertsen1989,
    author = {Hybertsen, Mark S. and Schl\"uter, Michael and Christensen, Niels E.},
    title = "Calculation of Coulomb-interaction parameters for ${{La}}\_{2}$${{CuO}}\_{4}$ using a constrained-density-functional approach",
    journal = "Phys. Rev. B",
    volume = "39",
    issue = "13",
    pages = "9028--9041",
    numpages = "0",
    year = "1989",
    month = "May",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.39.9028",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.39.9028"
}

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IUPAC1988

IUPAC
Atomic weights of the elements 1987
Pure Appl. Chem. 60, 841 (1988)
DOI: https://doi.org/10.1351/pac198860060841
bibtex

@article{IUPAC1988,
    author = "IUPAC",
    title = "Atomic weights of the elements 1987",
    journal = "Pure Appl. Chem.",
    volume = "60",
    pages = "841",
    year = "1988",
    doi = "10.1351/pac198860060841"
}

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Ichimaru1987

Setsuo Ichimaru, Hiroshi Iyetomi, Shigenori Tanaka
Statistical physics of dense plasmas: Thermodynamics, transport coefficients and dynamic correlations
Physics Reports 149, 91 - 205 (1987)
URL: http://www.sciencedirect.com/science/article/pii/0370157387901256
bibtex

@article{Ichimaru1987,
    author = "Ichimaru, Setsuo and Iyetomi, Hiroshi and Tanaka, Shigenori",
    title = "Statistical physics of dense plasmas: Thermodynamics, transport coefficients and dynamic correlations",
    journal = "Physics Reports",
    volume = "149",
    number = "2",
    pages = "91 - 205",
    year = "1987",
    issn = "0370-1573",
    doi = "https://doi.org/10.1016/0370-1573(87)90125-6",
    url = "http://www.sciencedirect.com/science/article/pii/0370157387901256"
}

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Iikura2001

Hisayoshi Iikura, Takao Tsuneda, Takeshi Yanai, Kimihiko Hirao
A long-range correction scheme for generalized-gradient-approximation exchange functionals
The Journal of Chemical Physics 115, 3540-3544 (2001)
URL: http://dx.doi.org/10.1063/1.1383587
bibtex

@article{Iikura2001,
    author = "Iikura, Hisayoshi and Tsuneda, Takao and Yanai, Takeshi and Hirao, Kimihiko",
    publisher = "AIP Publishing",
    doi = "10.1063/1.1383587",
    title = "A long-range correction scheme for generalized-gradient-approximation exchange functionals",
    url = "http://dx.doi.org/10.1063/1.1383587",
    journal = "The Journal of Chemical Physics",
    issn = "0021-9606, 1089-7690",
    number = "8",
    month = "August",
    volume = "115",
    source = "Crossref",
    year = "2001",
    pages = "3540-3544"
}

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Ismail-Beigi2006

Sohrab Ismail-Beigi
Truncation of periodic image interactions for confined systems
Phys. Rev. B 73, 233103 (2006)
URL: https://link.aps.org/doi/10.1103/PhysRevB.73.233103
bibtex

@article{Ismail-Beigi2006,
    author = "Ismail-Beigi, Sohrab",
    title = "Truncation of periodic image interactions for confined systems",
    journal = "Phys. Rev. B",
    volume = "73",
    issue = "23",
    pages = "233103",
    numpages = "4",
    year = "2006",
    month = "Jun",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.73.233103",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.73.233103"
}

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Jain2013

Anubhav Jain, Shyue Ping Ong, Geoffroy Hautier, Wei Chen, William Davidson Richards, Stephen Dacek, Shreyas Cholia, Dan Gunter, David Skinner, Gerbrand Ceder, Kristin a. Persson
The Materials Project: A materials genome approach to accelerating materials innovation
APL Materials 1, 011002 (2013)
URL: http://link.aip.org/link/AMPADS/v1/i1/p011002/s1\&Agg=doi
bibtex

@article{Jain2013,
    author = "Jain, Anubhav and Ong, Shyue Ping and Hautier, Geoffroy and Chen, Wei and Richards, William Davidson and Dacek, Stephen and Cholia, Shreyas and Gunter, Dan and Skinner, David and Ceder, Gerbrand and Persson, Kristin a.",
    doi = "10.1063/1.4812323",
    issn = "2166532X",
    journal = "APL Materials",
    number = "1",
    pages = "011002",
    title = "{The Materials Project: A materials genome approach to accelerating materials innovation}",
    url = "http://link.aip.org/link/AMPADS/v1/i1/p011002/s1\\&Agg=doi",
    volume = "1",
    year = "2013"
}

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Jain2015

Anubhav Jain, Shyue Ping Ong, Wei Chen, Bharat Medasani, Xiaohui Qu, Michael Kocher, Miriam Brafman, Guido Petretto, Gian-Marco Rignanese, Geoffroy Hautier, Daniel Gunter, Kristin A. Persson
FireWorks: A dynamic workflow system designed for high-throughput applications
Concurrency Computat.: Pract. Exper. 27, 5037-5059 (2015)
URL: http://dx.doi.org/10.1002/cpe.3505
bibtex

@article{Jain2015,
    author = "Jain, Anubhav and Ong, Shyue Ping and Chen, Wei and Medasani, Bharat and Qu, Xiaohui and Kocher, Michael and Brafman, Miriam and Petretto, Guido and Rignanese, Gian-Marco and Hautier, Geoffroy and Gunter, Daniel and Persson, Kristin A.",
    doi = "10.1002/cpe.3505",
    number = "17",
    pages = "5037-5059",
    source = "Crossref",
    url = "http://dx.doi.org/10.1002/cpe.3505",
    volume = "27",
    journal = "Concurrency Computat.: Pract. Exper.",
    publisher = "Wiley-Blackwell",
    title = "{FireWorks:} {A} dynamic workflow system designed for high-throughput applications",
    issn = "1532-0626",
    year = "2015",
    month = "May"
}

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Jia2017

Yongchao Jia, Samuel Poncé, Anna Miglio, Masayoshi Mikami, Xavier Gonze
Assessment of First-Principles and Semiempirical Methodologies for Absorption and Emission Energies of Ce3+ -Doped Luminescent Materials
Adv. Opt. Mater. 5, 1600997 (2017)
URL: https://doi.org/10.1002/adom.201600997
bibtex

@article{Jia2017,
    author = "Jia, Yongchao and Poncé, Samuel and Miglio, Anna and Mikami, Masayoshi and Gonze, Xavier",
    doi = "10.1002/adom.201600997",
    issn = "2195-1071",
    journal = "Adv. Opt. Mater.",
    month = "March",
    number = "7",
    pages = "1600997",
    publisher = "Wiley",
    source = "Crossref",
    title = "Assessment of First-Principles and Semiempirical Methodologies for Absorption and Emission Energies of Ce3+ -Doped Luminescent Materials",
    url = "https://doi.org/10.1002/adom.201600997",
    volume = "5",
    year = "2017"
}

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Jia2019

Yongchao Jia, Samuel Ponc{'e}, Anna Miglio, Masayoshi Mikami, Xavier Gonze
Beyond the one-dimensional configuration coordinate model of photoluminescence
Phys. Rev. B 100, 155109 (2019)
DOI: https://doi.org/10.1103/PhysRevB.100.155109
bibtex

@article{Jia2019,
    author = "Jia, Yongchao and Ponc{\'e}, Samuel and Miglio, Anna and Mikami, Masayoshi and Gonze, Xavier",
    journal = "Phys. Rev. B",
    pages = "155109",
    title = "Beyond the one-dimensional configuration coordinate model of photoluminescence",
    volume = "100",
    year = "2019",
    doi = "10.1103/PhysRevB.100.155109"
}

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Jollet2009

F. Jollet, G. Jomard, B. Amadon, J. P. Crocombette, D. Torumba
Hybrid functional for correlated electrons in the projector augmented-wave formalism: Study of multiple minima for actinide oxides
Phys. Rev. B 80, 235109 (2009)
URL: https://doi.org/10.1103/physrevb.80.235109
bibtex

@article{Jollet2009,
    author = "Jollet, F. and Jomard, G. and Amadon, B. and Crocombette, J. P. and Torumba, D.",
    doi = "10.1103/physrevb.80.235109",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "December",
    number = "23",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Hybrid functional for correlated electrons in the projector augmented-wave formalism: {Study} of multiple minima for actinide oxides",
    url = "https://doi.org/10.1103/physrevb.80.235109",
    volume = "80",
    year = "2009",
    pages = "235109"
}

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Jollet2014

François Jollet, Marc Torrent, Natalie Holzwarth
Generation of Projector Augmented-Wave atomic data: A 71 element validated table in the XML format
Comput. Phys. Commun. 185, 1246-1254 (2014)
URL: https://doi.org/10.1016/j.cpc.2013.12.023
bibtex

@article{Jollet2014,
    author = "Jollet, François and Torrent, Marc and Holzwarth, Natalie",
    doi = "10.1016/j.cpc.2013.12.023",
    issn = "0010-4655",
    journal = "Comput. Phys. Commun.",
    month = "April",
    number = "4",
    pages = "1246-1254",
    publisher = "Elsevier BV",
    source = "Crossref",
    title = "Generation of Projector Augmented-Wave atomic data: {A} 71 element validated table in the {XML} format",
    url = "https://doi.org/10.1016/j.cpc.2013.12.023",
    volume = "185",
    year = "2014"
}

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Jomard2008

Gérald Jomard, Bernard Amadon, Francois Bottin, Marc Torrent
Structural, thermodynamic, and electronic properties of plutonium oxides from first principles
Phys. Rev. B 78, 075125 (2008)
URL: https://link.aps.org/doi/10.1103/PhysRevB.78.075125
bibtex

@article{Jomard2008,
    author = "Jomard, Gérald and Amadon, Bernard and Bottin, Francois and Torrent, Marc",
    title = "Structural, thermodynamic, and electronic properties of plutonium oxides from first principles",
    journal = "Phys. Rev. B",
    volume = "78",
    issue = "7",
    pages = "075125",
    numpages = "11",
    year = "2008",
    month = "Aug",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.78.075125",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.78.075125"
}

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Kaduk2012

Benjamin Kaduk, Tim Kowalczyk, Troy Van Voorhis
Constrained Density Functional Theory
Chemical Reviews 112, 321 (2012)
DOI: https://doi.org/10.1021/cr200148b
bibtex

@article{Kaduk2012,
    Author = "Kaduk, Benjamin and Kowalczyk, Tim and Voorhis, Troy Van",
    Journal = "Chemical Reviews",
    Pages = "321",
    Title = "Constrained Density Functional Theory",
    Volume = "112",
    Year = "2012",
    doi = "10.1021/cr200148b"
}

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Kapil2019

Venkat Kapil, Mariana Rossi, Ondrej Marsalek, Riccardo Petraglia, Yair Litman, Thomas Spura, Bingqing Cheng, Alice Cuzzocrea, Robert H. Meißner, David M. Wilkins, Benjamin A. Helfrecht, Przemysław Juda, Sébastien P. Bienvenue, Wei Fang, Jan Kessler, Igor Poltavsky, Steven Vandenbrande, Jelle Wieme, Clemence Corminboeuf, Thomas D. Kühne, David E. Manolopoulos, Thomas E. Markland, Jeremy O. Richardson, Alexandre Tkatchenko, Gareth A. Tribello, Veronique {Van Speybroeck}, Michele Ceriotti
i-PI 2.0: A universal force engine for advanced molecular simulations
Computer Physics Communications 236, 214 - 223 (2019)
URL: http://www.sciencedirect.com/science/article/pii/S0010465518303436
bibtex

@article{Kapil2019,
    author = "Kapil, Venkat and Rossi, Mariana and Marsalek, Ondrej and Petraglia, Riccardo and Litman, Yair and Spura, Thomas and Cheng, Bingqing and Cuzzocrea, Alice and Meißner, Robert H. and Wilkins, David M. and Helfrecht, Benjamin A. and Juda, Przemysław and Bienvenue, Sébastien P. and Fang, Wei and Kessler, Jan and Poltavsky, Igor and Vandenbrande, Steven and Wieme, Jelle and Corminboeuf, Clemence and Kühne, Thomas D. and Manolopoulos, David E. and Markland, Thomas E. and Richardson, Jeremy O. and Tkatchenko, Alexandre and Tribello, Gareth A. and {Van Speybroeck}, Veronique and Ceriotti, Michele",
    title = "i-PI 2.0: A universal force engine for advanced molecular simulations",
    journal = "Computer Physics Communications",
    volume = "236",
    pages = "214 - 223",
    year = "2019",
    issn = "0010-4655",
    doi = "https://doi.org/10.1016/j.cpc.2018.09.020",
    url = "http://www.sciencedirect.com/science/article/pii/S0010465518303436",
    keywords = "Accelerated sampling, Geometry optimizers, Path integral, Molecular dynamics,"
}

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Karasiev2014

Valentin V. Karasiev, Travis Sjostrom, James Dufty, S. B. Trickey
Accurate Homogeneous Electron Gas Exchange-Correlation Free Energy for Local Spin-Density Calculations
Phys. Rev. Lett. 112, 076403 (2014)
URL: http://link.aps.org/doi/10.1103/PhysRevLett.112.076403
bibtex

@article{Karasiev2014,
    author = "Karasiev, Valentin V. and Sjostrom, Travis and Dufty, James and Trickey, S. B.",
    title = "Accurate Homogeneous Electron Gas Exchange-Correlation Free Energy for Local Spin-Density Calculations",
    journal = "Phys. Rev. Lett.",
    volume = "112",
    issue = "7",
    pages = "076403",
    year = "2014",
    month = "Feb",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevLett.112.076403",
    url = "http://link.aps.org/doi/10.1103/PhysRevLett.112.076403"
}

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Karasiev2018

Valentin V. Karasiev, James W. Dufty, S. B. Trickey
Nonempirical Semilocal Free-Energy Density Functional for Matter under Extreme Conditions
Phys. Rev. Lett. 120, 076401 (2018)
URL: https://link.aps.org/doi/10.1103/PhysRevLett.120.076401
bibtex

@article{Karasiev2018,
    author = "Karasiev, Valentin V. and Dufty, James W. and Trickey, S. B.",
    title = "Nonempirical Semilocal Free-Energy Density Functional for Matter under Extreme Conditions",
    journal = "Phys. Rev. Lett.",
    volume = "120",
    issue = "7",
    pages = "076401",
    numpages = "7",
    year = "2018",
    month = "Feb",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevLett.120.076401",
    url = "https://link.aps.org/doi/10.1103/PhysRevLett.120.076401"
}

Close

Katsnelson2000

M. I. Katsnelson, A. I. Lichtenstein
First-principles calculations of magnetic interactions in correlated systems
Phys. Rev. B 61, 8906–8912 (2000)
URL: https://link.aps.org/doi/10.1103/PhysRevB.61.8906
bibtex

@article{Katsnelson2000,
    author = "Katsnelson, M. I. and Lichtenstein, A. I.",
    title = "First-principles calculations of magnetic interactions in correlated systems",
    journal = "Phys. Rev. B",
    volume = "61",
    issue = "13",
    pages = "8906--8912",
    numpages = "0",
    year = "2000",
    month = "Apr",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.61.8906",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.61.8906"
}

Close

Kawamura2014

Mitsuaki Kawamura, Yoshihiro Gohda, Shinji Tsuneyuki
Improved tetrahedron method for the Brillouin-zone integration applicable to response functions
Phys. Rev. B 89, 094515 (2014)
URL: https://link.aps.org/doi/10.1103/PhysRevB.89.094515
bibtex

@article{Kawamura2014,
    author = "Kawamura, Mitsuaki and Gohda, Yoshihiro and Tsuneyuki, Shinji",
    title = "Improved tetrahedron method for the Brillouin-zone integration applicable to response functions",
    journal = "Phys. Rev. B",
    volume = "89",
    issue = "9",
    pages = "094515",
    numpages = "8",
    year = "2014",
    month = "Mar",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.89.094515",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.89.094515"
}

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Kawasuso2005

A. Kawasuso, M. Yoshikawa, H. Itoh, T. Chiba, T. Higuchi, K. Betsuyaku, F. Redmann, R. Krause-Rehberg
Electron-positron momentum distributions associated with isolated silicon vacancies in3C−SiC
Phys. Rev. B 72, 045204 (2005)
URL: https://doi.org/10.1103/physrevb.72.045204
bibtex

@article{Kawasuso2005,
    author = "Kawasuso, A. and Yoshikawa, M. and Itoh, H. and Chiba, T. and Higuchi, T. and Betsuyaku, K. and Redmann, F. and Krause-Rehberg, R.",
    doi = "10.1103/physrevb.72.045204",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "July",
    number = "4",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Electron-positron momentum distributions associated with isolated silicon vacancies {in3C−SiC}",
    url = "https://doi.org/10.1103/physrevb.72.045204",
    volume = "72",
    year = "2005",
    pages = "045204"
}

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Keal2003

Thomas W. Keal, David J. Tozer
The exchange-correlation potential in Kohn–Sham nuclear magnetic resonance shielding calculations
The Journal of Chemical Physics 119, 3015-3024 (2003)
URL: http://dx.doi.org/10.1063/1.1590634
bibtex

@article{Keal2003,
    author = "Keal, Thomas W. and Tozer, David J.",
    publisher = "AIP Publishing",
    doi = "10.1063/1.1590634",
    title = "The exchange-correlation potential in Kohn--Sham nuclear magnetic resonance shielding calculations",
    url = "http://dx.doi.org/10.1063/1.1590634",
    journal = "The Journal of Chemical Physics",
    issn = "0021-9606, 1089-7690",
    number = "6",
    month = "August",
    volume = "119",
    source = "Crossref",
    year = "2003",
    pages = "3015-3024"
}

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Keal2005

Thomas W. Keal, David J. Tozer
Semiempirical hybrid functional with improved performance in an extensive chemical assessment
The Journal of Chemical Physics 123, 121103 (2005)
URL: http://dx.doi.org/10.1063/1.2061227
bibtex

@article{Keal2005,
    author = "Keal, Thomas W. and Tozer, David J.",
    publisher = "AIP Publishing",
    doi = "10.1063/1.2061227",
    title = "Semiempirical hybrid functional with improved performance in an extensive chemical assessment",
    url = "http://dx.doi.org/10.1063/1.2061227",
    journal = "The Journal of Chemical Physics",
    issn = "0021-9606, 1089-7690",
    number = "12",
    month = "September",
    volume = "123",
    source = "Crossref",
    year = "2005",
    pages = "121103"
}

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KingSmith1991

R. D. King-Smith, M. C. Payne, J. S. Lin
Real-space implementation of nonlocal pseudopotentials for first-principles total-energy calculations
Phys. Rev. B 44, 13063-13066 (1991)
URL: http://dx.doi.org/10.1103/physrevb.44.13063
bibtex

@article{KingSmith1991,
    author = "King-Smith, R. D. and Payne, M. C. and Lin, J. S.",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevb.44.13063",
    title = "Real-space implementation of nonlocal pseudopotentials for first-principles total-energy calculations",
    url = "http://dx.doi.org/10.1103/physrevb.44.13063",
    journal = "Phys. Rev. B",
    issn = "0163-1829, 1095-3795",
    number = "23",
    month = "December",
    volume = "44",
    source = "Crossref",
    year = "1991",
    pages = "13063-13066"
}

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Kingsmith1993

R. D. King-Smith, David Vanderbilt
Theory of polarization of crystalline solids
Phys. Rev. B 47, 1651-1654 (1993)
URL: https://doi.org/10.1103/physrevb.47.1651
bibtex

@article{Kingsmith1993,
    author = "King-Smith, R. D. and Vanderbilt, David",
    doi = "10.1103/physrevb.47.1651",
    issn = "0163-1829, 1095-3795",
    journal = "Phys. Rev. B",
    month = "January",
    number = "3",
    pages = "1651-1654",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Theory of polarization of crystalline solids",
    url = "https://doi.org/10.1103/physrevb.47.1651",
    volume = "47",
    year = "1993"
}

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Kleinman1982

Leonard Kleinman, D. M. Bylander
Efficacious Form for Model Pseudopotentials
Phys. Rev. Lett. 48, 1425-1428 (1982)
URL: http://dx.doi.org/10.1103/physrevlett.48.1425
bibtex

@article{Kleinman1982,
    author = "Kleinman, Leonard and Bylander, D. M.",
    doi = "10.1103/physrevlett.48.1425",
    number = "20",
    pages = "1425-1428",
    source = "Crossref",
    url = "http://dx.doi.org/10.1103/physrevlett.48.1425",
    volume = "48",
    journal = "Phys. Rev. Lett.",
    publisher = "American Physical Society (APS)",
    title = "Efficacious Form for Model Pseudopotentials",
    issn = "0031-9007",
    year = "1982",
    month = "May"
}

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Klimes2011

Jiří Klimeš, David R. Bowler, Angelos Michaelides
Van der Waals density functionals applied to solids
Phys. Rev. B 83, (2011)
URL: http://dx.doi.org/10.1103/physrevb.83.195131
bibtex

@article{Klimes2011,
    author = "Klimeš, Jiří and Bowler, David R. and Michaelides, Angelos",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevb.83.195131",
    title = "Van der {Waals} density functionals applied to solids",
    url = "http://dx.doi.org/10.1103/physrevb.83.195131",
    journal = "Phys. Rev. B",
    issn = "1098-0121, 1550-235X",
    number = "19",
    month = "May",
    volume = "83",
    source = "Crossref",
    year = "2011"
}

Close

Knyazev2001

Andrew V. Knyazev
Toward the Optimal Preconditioned Eigensolver: Locally Optimal Block Preconditioned Conjugate Gradient Method
SIAM J. Sci. Comput. 23, 517-541 (2001)
URL: http://dx.doi.org/10.1137/s1064827500366124
bibtex

@article{Knyazev2001,
    author = "Knyazev, Andrew V.",
    doi = "10.1137/s1064827500366124",
    number = "2",
    pages = "517-541",
    source = "Crossref",
    url = "http://dx.doi.org/10.1137/s1064827500366124",
    volume = "23",
    journal = "SIAM J. Sci. Comput.",
    publisher = "Society for Industrial \\& Applied Mathematics (SIAM)",
    title = "Toward the Optimal Preconditioned Eigensolver: {Locally} Optimal Block Preconditioned Conjugate Gradient Method",
    issn = "1064-8275, 1095-7197",
    year = "2001",
    month = "January"
}

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Knyazev2007

A. V. Knyazev, M. E. Argentati, I. Lashuk, E. E. Ovtchinnikov
Block Locally Optimal Preconditioned Eigenvalue Xolvers (BLOPEX) in Hypre and PETSc
SIAM J. Sci. Comput. 29, 2224-2239 (2007)
URL: http://dx.doi.org/10.1137/060661624
bibtex

@article{Knyazev2007,
    author = "Knyazev, A. V. and Argentati, M. E. and Lashuk, I. and Ovtchinnikov, E. E.",
    doi = "10.1137/060661624",
    number = "5",
    pages = "2224-2239",
    source = "Crossref",
    url = "http://dx.doi.org/10.1137/060661624",
    volume = "29",
    journal = "SIAM J. Sci. Comput.",
    publisher = "Society for Industrial \\& Applied Mathematics (SIAM)",
    title = "Block Locally Optimal Preconditioned Eigenvalue Xolvers {(BLOPEX)} in Hypre and {PETSc}",
    issn = "1064-8275, 1095-7197",
    year = "2007",
    month = "January"
}

Close

Koelling1986

D.D Koelling, J.H Wood
On the interpolation of eigenvalues and a resultant integration scheme
Journal of Computational Physics 67, 253-262 (1986)
URL: http://dx.doi.org/10.1016/0021-9991(86)90261-5
bibtex

@article{Koelling1986,
    author = "Koelling, D.D and Wood, J.H",
    doi = "10.1016/0021-9991(86)90261-5",
    number = "2",
    pages = "253-262",
    source = "Crossref",
    url = "http://dx.doi.org/10.1016/0021-9991(86)90261-5",
    volume = "67",
    journal = "Journal of Computational Physics",
    publisher = "Elsevier BV",
    title = "On the interpolation of eigenvalues and a resultant integration scheme",
    issn = "0021-9991",
    year = "1986",
    month = "December"
}

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Kohanoff2006

Jorge Kohanoff
Electronic Structure Calculations for Solids and Molecules
Cambridge University Press (2006)isbn: 9780511755613
URL: https://doi.org/10.1017/CBO9780511755613
bibtex

@book{Kohanoff2006,
    author = "Kohanoff, Jorge",
    title = "Electronic Structure Calculations for Solids and Molecules",
    isbn = "9780511755613",
    url = "https://doi.org/10.1017/CBO9780511755613",
    year = "2006",
    publisher = "Cambridge University Press",
    doi = "10.1017/CBO9780511755613",
    subtitle = "Theory and Computational Methods"
}

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Kohn1959

W. Kohn
Image of the Fermi Surface in the Vibration Spectrum of a Metal
Phys._Rev.Lett. 2, 393–394 (1959)
URL: https://link.aps.org/doi/10.1103/PhysRevLett.2.393
bibtex

@article{Kohn1959,
    author = "Kohn, W.",
    title = "Image of the Fermi Surface in the Vibration Spectrum of a Metal",
    journal = "Phys.\textasciitilde Rev.\textasciitilde Lett.",
    volume = "2",
    issue = "9",
    pages = "393--394",
    numpages = "0",
    year = "1959",
    month = "May",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevLett.2.393",
    url = "https://link.aps.org/doi/10.1103/PhysRevLett.2.393"
}

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Kohn1965

W. Kohn, L. J. Sham
Self-Consistent Equations Including Exchange and Correlation Effects
Phys. Rev. 140, A1133-A1138 (1965)
URL: https://doi.org/10.1103/physrev.140.a1133
bibtex

@article{Kohn1965,
    author = "Kohn, W. and Sham, L. J.",
    doi = "10.1103/physrev.140.a1133",
    issn = "0031-899X",
    journal = "Phys. Rev.",
    month = "November",
    number = "4A",
    pages = "A1133-A1138",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Self-Consistent Equations Including Exchange and Correlation Effects",
    url = "https://doi.org/10.1103/physrev.140.a1133",
    volume = "140",
    year = "1965"
}

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Kolos1960

W. Kolos, C. C. J. Roothaan
Accurate Electronic Wave Functions for the H$_2$ Molecule
Rev. Mod. Phys. 32, 219–232 (1960)
URL: https://link.aps.org/doi/10.1103/RevModPhys.32.219
bibtex

@article{Kolos1960,
    author = "Kolos, W. and Roothaan, C. C. J.",
    title = "Accurate Electronic Wave Functions for the H$\_2$ Molecule",
    journal = "Rev. Mod. Phys.",
    volume = "32",
    issue = "2",
    pages = "219--232",
    numpages = "0",
    year = "1960",
    month = "Apr",
    publisher = "American Physical Society",
    doi = "10.1103/RevModPhys.32.219",
    url = "https://link.aps.org/doi/10.1103/RevModPhys.32.219"
}

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Komeiji2007

Y. Komeiji
Implementation of the blue moon ensemble method
Chem-bio informations Journal 7, 12-23 (2007)
URL: http://doi.org/10.1273/cbij.7.12
bibtex

@article{Komeiji2007,
    author = "Komeiji, Y.",
    title = "Implementation of the blue moon ensemble method",
    journal = "Chem-bio informations Journal",
    year = "2007",
    pages = "12-23",
    volume = "7",
    url = "http://doi.org/10.1273/cbij.7.12"
}

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Korotin2015

Dm. M. Korotin, V. V. Mazurenko, V. I. Anisimov, S. V. Streltsov
Calculation of exchange constants of the Heisenberg model in plane-wave-based methods using the Green’s function approach
Phys. Rev. B 91, 224405 (2015)
URL: https://link.aps.org/doi/10.1103/PhysRevB.91.224405
bibtex

@article{Korotin2015,
    author = "Korotin, Dm. M. and Mazurenko, V. V. and Anisimov, V. I. and Streltsov, S. V.",
    title = "Calculation of exchange constants of the Heisenberg model in plane-wave-based methods using the Green's function approach",
    journal = "Phys. Rev. B",
    volume = "91",
    issue = "22",
    pages = "224405",
    numpages = "7",
    year = "2015",
    month = "Jun",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.91.224405",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.91.224405"
}

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Kotliar2006

G. Kotliar, S. Y. Savrasov, K. Haule, V. S. Oudovenko, O. Parcollet, C. A. Marianetti
Electronic structure calculations with dynamical mean-field theory
Rev. Mod. Phys. 78, 865-951 (2006)
URL: https://doi.org/10.1103/revmodphys.78.865
bibtex

@article{Kotliar2006,
    author = "Kotliar, G. and Savrasov, S. Y. and Haule, K. and Oudovenko, V. S. and Parcollet, O. and Marianetti, C. A.",
    doi = "10.1103/revmodphys.78.865",
    issn = "0034-6861, 1539-0756",
    journal = "Rev. Mod. Phys.",
    month = "August",
    number = "3",
    pages = "865-951",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Electronic structure calculations with dynamical mean-field theory",
    url = "https://doi.org/10.1103/revmodphys.78.865",
    volume = "78",
    year = "2006"
}

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Krack2005

M. Krack
Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals
Theor Chem Acc 114, 145-152 (2005)
URL: http://dx.doi.org/10.1007/s00214-005-0655-y
bibtex

@article{Krack2005,
    author = "Krack, M.",
    publisher = "Springer Nature",
    doi = "10.1007/s00214-005-0655-y",
    title = "Pseudopotentials for H to {Kr} optimized for gradient-corrected exchange-correlation functionals",
    url = "http://dx.doi.org/10.1007/s00214-005-0655-y",
    journal = "Theor Chem Acc",
    issn = "1432-881X, 1432-2234",
    number = "1-3",
    month = "May",
    volume = "114",
    source = "Crossref",
    year = "2005",
    pages = "145-152"
}

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Kresse1996

G. Kresse, J. Furthmüller
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
Phys. Rev. B 54, 11169-11186 (1996)
URL: http://dx.doi.org/10.1103/physrevb.54.11169
bibtex

@article{Kresse1996,
    author = "Kresse, G. and Furthmüller, J.",
    doi = "10.1103/physrevb.54.11169",
    number = "16",
    pages = "11169-11186",
    source = "Crossref",
    url = "http://dx.doi.org/10.1103/physrevb.54.11169",
    volume = "54",
    journal = "Phys. Rev. B",
    publisher = "American Physical Society (APS)",
    title = "Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set",
    issn = "0163-1829, 1095-3795",
    year = "1996",
    month = "October"
}

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Kresse1999

G. Kresse, D. Joubert
From ultrasoft pseudopotentials to the projector augmented-wave method
Phys. Rev. B 59, 1758-1775 (1999)
URL: https://doi.org/10.1103/physrevb.59.1758
bibtex

@article{Kresse1999,
    author = "Kresse, G. and Joubert, D.",
    doi = "10.1103/physrevb.59.1758",
    issn = "0163-1829, 1095-3795",
    journal = "Phys. Rev. B",
    month = "January",
    number = "3",
    pages = "1758-1775",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "From ultrasoft pseudopotentials to the projector augmented-wave method",
    url = "https://doi.org/10.1103/physrevb.59.1758",
    volume = "59",
    year = "1999"
}

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Krukau2006

Aliaksandr V. Krukau, Oleg A. Vydrov, Artur F. Izmaylov, Gustavo E. Scuseria
Influence of the exchange screening parameter on the performance of screened hybrid functionals
The Journal of Chemical Physics 125, 224106 (2006)
URL: http://dx.doi.org/10.1063/1.2404663
bibtex

@article{Krukau2006,
    author = "Krukau, Aliaksandr V. and Vydrov, Oleg A. and Izmaylov, Artur F. and Scuseria, Gustavo E.",
    publisher = "AIP Publishing",
    doi = "10.1063/1.2404663",
    title = "Influence of the exchange screening parameter on the performance of screened hybrid functionals",
    url = "http://dx.doi.org/10.1063/1.2404663",
    journal = "The Journal of Chemical Physics",
    issn = "0021-9606, 1089-7690",
    number = "22",
    month = "December",
    volume = "125",
    source = "Crossref",
    year = "2006",
    pages = "224106"
}

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Lacks1993

Daniel J. Lacks, Roy G. Gordon
Pair interactions of rare-gas atoms as a test of exchange-energy-density functionals in regions of large density gradients
Phys. Rev. A 47, 4681-4690 (1993)
URL: http://dx.doi.org/10.1103/physreva.47.4681
bibtex

@article{Lacks1993,
    author = "Lacks, Daniel J. and Gordon, Roy G.",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physreva.47.4681",
    title = "Pair interactions of rare-gas atoms as a test of exchange-energy-density functionals in regions of large density gradients",
    url = "http://dx.doi.org/10.1103/physreva.47.4681",
    journal = "Phys. Rev. A",
    issn = "1050-2947, 1094-1622",
    number = "6",
    month = "June",
    volume = "47",
    source = "Crossref",
    year = "1993",
    pages = "4681-4690"
}

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Laflamme2015

Jonathan Laflamme Janssen, Bruno Rousseau, Michel Côté
Efficient dielectric matrix calculations using the Lanczos algorithm for fast many-body $G_0W_0$ implementations
Phys. Rev. B 91, 125120 (2015)
URL: https://doi.org/10.1103/physrevb.91.125120
bibtex

@article{Laflamme2015,
    author = "Laflamme Janssen, Jonathan and Rousseau, Bruno and Côté, Michel",
    doi = "10.1103/physrevb.91.125120",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "March",
    number = "12",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Efficient dielectric matrix calculations using the {Lanczos} algorithm for fast many-body ${G}\_{0}{W}\_{0}$ implementations",
    url = "https://doi.org/10.1103/physrevb.91.125120",
    volume = "91",
    year = "2015",
    pages = "125120"
}

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Laflamme2016

J. Laflamme Janssen, Y. Gillet, S. Poncé, A. Martin, M. Torrent, X. Gonze
Precise effective masses from density functional perturbation theory
Phys. Rev. B 93, 205147 (2016)
URL: https://doi.org/10.1103/physrevb.93.205147
bibtex

@article{Laflamme2016,
    author = "Laflamme Janssen, J. and Gillet, Y. and Poncé, S. and Martin, A. and Torrent, M. and Gonze, X.",
    doi = "10.1103/physrevb.93.205147",
    issn = "2469-9950, 2469-9969",
    journal = "Phys. Rev. B",
    month = "May",
    number = "20",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Precise effective masses from density functional perturbation theory",
    url = "https://doi.org/10.1103/physrevb.93.205147",
    volume = "93",
    year = "2016",
    pages = "205147"
}

Close

Lam1986

Pui K. Lam, Michel M. Dacorogna, Marvin L. Cohen
Self-consistent calculation of electron-phonon couplings
Phys. Rev. B 34, 5065–5069 (1986)
URL: https://link.aps.org/doi/10.1103/PhysRevB.34.5065
bibtex

@article{Lam1986,
    author = "Lam, Pui K. and Dacorogna, Michel M. and Cohen, Marvin L.",
    title = "Self-consistent calculation of electron-phonon couplings",
    journal = "Phys. Rev. B",
    volume = "34",
    issue = "8",
    pages = "5065--5069",
    numpages = "0",
    year = "1986",
    month = "Oct",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.34.5065",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.34.5065"
}

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Landau1984

L.D. Landau, E.M. Lifshit͡s, E.M. Lifshit︠s︡, L.P. Pitaevski{\u\i}
Electrodynamics of continuous media:
Pergamon (1984)isbn: 9780080302751
URL: https://books.google.be/books?id=j7nvAAAAMAAJ
bibtex

@book{Landau1984,
    author = "Landau, L.D. and Lifshit͡s, E.M. and Lifshit︠s︡, E.M. and Pitaevski{\u\i}, L.P.",
    title = "Electrodynamics of continuous media:",
    isbn = "9780080302751",
    lccn = "83024997",
    series = "Pergamon international library of science, technology, engineering, and social studies",
    url = "https://books.google.be/books?id=j7nvAAAAMAAJ",
    year = "1984",
    publisher = "Pergamon"
}

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Lang1970

N. D. Lang, W. Kohn
Theory of Metal Surfaces: Charge Density and Surface Energy
Phys. Rev. B 1, 4555–4568 (1970)
URL: https://link.aps.org/doi/10.1103/PhysRevB.1.4555
bibtex

@article{Lang1970,
    author = "Lang, N. D. and Kohn, W.",
    title = "Theory of Metal Surfaces: Charge Density and Surface Energy",
    journal = "Phys. Rev. B",
    volume = "1",
    issue = "12",
    pages = "4555--4568",
    numpages = "0",
    year = "1970",
    month = "Jun",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.1.4555",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.1.4555"
}

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Langreth1981

David C. Langreth, M. J. Mehl
Easily Implementable Nonlocal Exchange-Correlation Energy Functional
Phys. Rev. Lett. 47, 446-450 (1981)
URL: http://dx.doi.org/10.1103/physrevlett.47.446
bibtex

@article{Langreth1981,
    author = "Langreth, David C. and Mehl, M. J.",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevlett.47.446",
    title = "Easily Implementable Nonlocal Exchange-Correlation Energy Functional",
    url = "http://dx.doi.org/10.1103/physrevlett.47.446",
    journal = "Phys. Rev. Lett.",
    issn = "0031-9007",
    number = "6",
    month = "August",
    volume = "47",
    source = "Crossref",
    year = "1981",
    pages = "446-450"
}

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Lebedev1975

V.I. Lebedev
Values of the nodes and weights of ninth to seventeenth order gauss-markov quadrature formulae invariant under the octahedron group with inversion
USSR Computational Mathematics and Mathematical Physics 15, 44 - 51 (1975)
URL: http://www.sciencedirect.com/science/article/pii/0041555375901330
bibtex

@article{Lebedev1975,
    author = "Lebedev, V.I.",
    title = "Values of the nodes and weights of ninth to seventeenth order gauss-markov quadrature formulae invariant under the octahedron group with inversion",
    journal = "USSR Computational Mathematics and Mathematical Physics",
    volume = "15",
    number = "1",
    pages = "44 - 51",
    year = "1975",
    issn = "0041-5553",
    doi = "https://doi.org/10.1016/0041-5553(75)90133-0",
    url = "http://www.sciencedirect.com/science/article/pii/0041555375901330"
}

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Lebedev1976

V.I. Lebedev
Quadratures on a sphere
USSR Computational Mathematics and Mathematical Physics 16, 10 - 24 (1976)
URL: http://www.sciencedirect.com/science/article/pii/0041555376901002
bibtex

@article{Lebedev1976,
    author = "Lebedev, V.I.",
    title = "Quadratures on a sphere",
    journal = "USSR Computational Mathematics and Mathematical Physics",
    volume = "16",
    number = "2",
    pages = "10 - 24",
    year = "1976",
    issn = "0041-5553",
    doi = "https://doi.org/10.1016/0041-5553(76)90100-2",
    url = "http://www.sciencedirect.com/science/article/pii/0041555376901002"
}

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Lebedev1977

V. I. Lebedev
Spherical quadrature formulas exact to orders 25–29
Siberian Mathematical Journal 18, 99–107 (1977)
URL: https://doi.org/10.1007/BF00966954
bibtex

@article{Lebedev1977,
    author = "Lebedev, V. I.",
    title = "Spherical quadrature formulas exact to orders 25--29",
    journal = "Siberian Mathematical Journal",
    year = "1977",
    month = "Jan",
    day = "01",
    volume = "18",
    number = "1",
    pages = "99--107",
    issn = "1573-9260",
    doi = "10.1007/BF00966954",
    url = "https://doi.org/10.1007/BF00966954"
}

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Lebedev1992

V.I. Lebedev, A.L. Skorokhodov
Quadrature formulas of orders 41, 47, and 53 for the sphere
Russian Acad. Sci. Dokl. Math. 45, 587-592 (1992)

bibtex

@article{Lebedev1992,
    author = "Lebedev, V.I. and Skorokhodov, A.L.",
    title = "Quadrature formulas of orders 41, 47, and 53 for the sphere",
    journal = "Russian Acad. Sci. Dokl. Math.",
    volume = "45",
    pages = "587-592",
    year = "1992"
}

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Lebedev1995

V.I. Lebedev
A quadrature formula for the sphere of 59^th algebraic order of accuracy
Russian Acad. Sci. Dokl. Math. 50, 283-286 (1995)

bibtex

@article{Lebedev1995,
    author = "Lebedev, V.I.",
    title = "A quadrature formula for the sphere of 59th algebraic order of accuracy",
    journal = "Russian Acad. Sci. Dokl. Math.",
    volume = "50",
    pages = "283-286",
    year = "1995"
}

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Lebedev1999

V.I. Lebedev, D.N. Laikov
A quadrature formula for the sphere of the 131^st algebraic order of accuracy
Doklady Mathematics 59, 477–481 (1999)

bibtex

@article{Lebedev1999,
    author = "Lebedev, V.I. and Laikov, D.N.",
    title = "A quadrature formula for the sphere of the 131st algebraic order of accuracy",
    journal = "Doklady Mathematics",
    volume = "59",
    issue = "3",
    pages = "477--481",
    year = "1999"
}

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Lebegue2003

S. Lebègue, B. Arnaud, M. Alouani, P. E. Bloechl
Implementation of an all-electron GW approximation based on the projector augmented wave method without plasmon pole approximation: Application to Si, SiC, AlAs, InAs, NaH, and KH
Phys. Rev. B 67, 155208 (2003)
URL: https://doi.org/10.1103/physrevb.67.155208
bibtex

@article{Lebegue2003,
    author = "Lebègue, S. and Arnaud, B. and Alouani, M. and Bloechl, P. E.",
    doi = "10.1103/physrevb.67.155208",
    issn = "0163-1829, 1095-3795",
    journal = "Phys. Rev. B",
    month = "April",
    number = "15",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Implementation of an all-electron {GW} approximation based on the projector augmented wave method without plasmon pole approximation: {Application} to Si, {SiC,} {AlAs,} {InAs,} {NaH,} and {KH}",
    url = "https://doi.org/10.1103/physrevb.67.155208",
    volume = "67",
    year = "2003",
    pages = "155208"
}

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Lebegue2010

S. Lebègue, J. Harl, Tim Gould, J. G. Ángyán, G. Kresse, J. F. Dobson
Cohesive Properties and Asymptotics of the Dispersion Interaction in Graphite by the Random Phase Approximation
Phys. Rev. Lett. 105, 196401 (2010)
URL: https://doi.org/10.1103/physrevlett.105.196401
bibtex

@article{Lebegue2010,
    author = "Lebègue, S. and Harl, J. and Gould, Tim and Ángyán, J. G. and Kresse, G. and Dobson, J. F.",
    doi = "10.1103/physrevlett.105.196401",
    issn = "0031-9007, 1079-7114",
    journal = "Phys. Rev. Lett.",
    month = "November",
    number = "19",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Cohesive Properties and Asymptotics of the Dispersion Interaction in Graphite by the Random Phase Approximation",
    url = "https://doi.org/10.1103/physrevlett.105.196401",
    volume = "105",
    year = "2010",
    pages = "196401"
}

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Lechermann2006

F. Lechermann, A. Georges, A. Poteryaev, S. Biermann, M. Posternak, A. Yamasaki, O. K. Andersen
Dynamical mean-field theory using Wannier functions: A flexible route to electronic structure calculations of strongly correlated materials
Phys. Rev. B 74, 125120 (2006)
URL: https://doi.org/10.1103/physrevb.74.125120
bibtex

@article{Lechermann2006,
    author = "Lechermann, F. and Georges, A. and Poteryaev, A. and Biermann, S. and Posternak, M. and Yamasaki, A. and Andersen, O. K.",
    doi = "10.1103/physrevb.74.125120",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "September",
    number = "12",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Dynamical mean-field theory using Wannier functions: {A} flexible route to electronic structure calculations of strongly correlated materials",
    url = "https://doi.org/10.1103/physrevb.74.125120",
    volume = "74",
    year = "2006",
    pages = "125120"
}

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Lee1988

Chengteh Lee, Weitao Yang, Robert G. Parr
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
Phys. Rev. B 37, 785-789 (1988)
URL: http://dx.doi.org/10.1103/physrevb.37.785
bibtex

@article{Lee1988,
    author = "Lee, Chengteh and Yang, Weitao and Parr, Robert G.",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevb.37.785",
    title = "Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density",
    url = "http://dx.doi.org/10.1103/physrevb.37.785",
    journal = "Phys. Rev. B",
    issn = "0163-1829",
    number = "2",
    month = "January",
    volume = "37",
    source = "Crossref",
    year = "1988",
    pages = "785-789"
}

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Lee1995

Changyol Lee, Xavier Gonze
Ab initio calculation of the thermodynamic properties and atomic temperature factors ofSiO2α-quartz and stishovite
Phys. Rev. B 51, 8610-8613 (1995)
URL: https://doi.org/10.1103/physrevb.51.8610
bibtex

@article{Lee1995,
    author = "Lee, Changyol and Gonze, Xavier",
    doi = "10.1103/physrevb.51.8610",
    issn = "0163-1829, 1095-3795",
    journal = "Phys. Rev. B",
    month = "April",
    number = "13",
    pages = "8610-8613",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Ab initio calculation of the thermodynamic properties and atomic temperature factors {ofSiO2α}-quartz and stishovite",
    url = "https://doi.org/10.1103/physrevb.51.8610",
    volume = "51",
    year = "1995"
}

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Lee2010

Kyuho Lee, 'Eamonn D. Murray, Lingzhu Kong, Bengt I. Lundqvist, David C. Langreth
Higher-accuracy van der Waals density functional
Phys. Rev. B 82, 081101 (2010)
URL: https://link.aps.org/doi/10.1103/PhysRevB.82.081101
bibtex

@article{Lee2010,
    author = "Lee, Kyuho and Murray, \'Eamonn D. and Kong, Lingzhu and Lundqvist, Bengt I. and Langreth, David C.",
    title = "Higher-accuracy van der Waals density functional",
    journal = "Phys. Rev. B",
    volume = "82",
    issue = "8",
    pages = "081101",
    numpages = "4",
    year = "2010",
    month = "Aug",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.82.081101",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.82.081101"
}

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Lejaeghere2014

K. Lejaeghere, V. Van Speybroeck, G. Van Oost, S. Cottenier
Error Estimates for Solid-State Density-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals
Crit. Rev. Solid State Mater. Sci. 39, 1-24 (2013)
URL: https://doi.org/10.1080/10408436.2013.772503
bibtex

@article{Lejaeghere2014,
    author = "Lejaeghere, K. and Van Speybroeck, V. and Van Oost, G. and Cottenier, S.",
    doi = "10.1080/10408436.2013.772503",
    issn = "1040-8436, 1547-6561",
    journal = "Crit. Rev. Solid State Mater. Sci.",
    month = "October",
    number = "1",
    pages = "1-24",
    publisher = "Informa UK Limited",
    source = "Crossref",
    title = "Error Estimates for Solid-State Density-Functional Theory Predictions: {An} Overview by Means of the Ground-State Elemental Crystals",
    url = "https://doi.org/10.1080/10408436.2013.772503",
    volume = "39",
    year = "2013"
}

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Levine1989

Zachary H Levine, Douglas C Allan
Linear Optical Response in Silicon and Germanium Including Self-Energy Effects
Phys. Rev. Lett. 63, 1719 (1989)

bibtex

@article{Levine1989,
    author = "Levine, Zachary H and Allan, Douglas C",
    journal = "Phys. Rev. Lett.",
    pages = "1719",
    title = "Linear Optical Response in Silicon and Germanium Including Self-Energy Effects",
    volume = "63",
    year = "1989"
}

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Levitt2015

Antoine Levitt, Marc Torrent
Parallel eigensolvers in plane-wave Density Functional Theory
Comput. Phys. Commun. 187, 98-105 (2015)
URL: https://doi.org/10.1016/j.cpc.2014.10.015
bibtex

@article{Levitt2015,
    author = "Levitt, Antoine and Torrent, Marc",
    doi = "10.1016/j.cpc.2014.10.015",
    issn = "0010-4655",
    journal = "Comput. Phys. Commun.",
    month = "February",
    pages = "98-105",
    publisher = "Elsevier BV",
    source = "Crossref",
    title = "Parallel eigensolvers in plane-wave Density Functional Theory",
    url = "https://doi.org/10.1016/j.cpc.2014.10.015",
    volume = "187",
    year = "2015"
}

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Li2015

Wu Li
Electrical transport limited by electron-phonon coupling from Boltzmann transport equation: An ab initio study of Si, Al, and $\mathrmMoS_2$
Phys. Rev. B 92, 075405 (2015)
URL: https://link.aps.org/doi/10.1103/PhysRevB.92.075405
bibtex

@article{Li2015,
    author = "Li, Wu",
    title = "Electrical transport limited by electron-phonon coupling from Boltzmann transport equation: An ab initio study of Si, Al, and ${\mathrm{MoS}}\_{2}$",
    journal = "Phys. Rev. B",
    volume = "92",
    issue = "7",
    pages = "075405",
    numpages = "10",
    year = "2015",
    month = "Aug",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.92.075405",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.92.075405"
}

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Liechtenstein1983

A.I. Liechtenstein, V.A. Gubanov, M.I. Katsnelson, V.I. Anisimov
Magnetic transition state approach to ferromagnetism of metals: Ni
Journal of Magnetism and Magnetic Materials 36, 125 - 130 (1983)
URL: http://www.sciencedirect.com/science/article/pii/0304885383910545
bibtex

@article{Liechtenstein1983,
    author = "Liechtenstein, A.I. and Gubanov, V.A. and Katsnelson, M.I. and Anisimov, V.I.",
    title = "Magnetic transition state approach to ferromagnetism of metals: Ni",
    journal = "Journal of Magnetism and Magnetic Materials",
    volume = "36",
    number = "1",
    pages = "125 - 130",
    year = "1983",
    issn = "0304-8853",
    doi = "https://doi.org/10.1016/0304-8853(83)91054-5",
    url = "http://www.sciencedirect.com/science/article/pii/0304885383910545"
}

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Liechtenstein1995

A. I. Liechtenstein, V. I. Anisimov, J. Zaanen
Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators
Phys. Rev. B 52, R5467-R5470 (1995)
URL: https://doi.org/10.1103/physrevb.52.r5467
bibtex

@article{Liechtenstein1995,
    author = "Liechtenstein, A. I. and Anisimov, V. I. and Zaanen, J.",
    doi = "10.1103/physrevb.52.r5467",
    issn = "0163-1829, 1095-3795",
    journal = "Phys. Rev. B",
    month = "August",
    number = "8",
    pages = "R5467-R5470",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Density-functional theory and strong interactions: {Orbital} ordering in Mott-Hubbard insulators",
    url = "https://doi.org/10.1103/physrevb.52.r5467",
    volume = "52",
    year = "1995"
}

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Lin2016

Lin Lin
Adaptively Compressed Exchange Operator
J. Chem. Theory Comput. 12, 2242 (2016)
DOI: https://doi.org/10.1021/acs.jctc.6b00092
bibtex

@article{Lin2016,
    Author = "Lin, Lin",
    Journal = "J. Chem. Theory Comput.",
    Pages = "2242",
    Title = "Adaptively Compressed Exchange Operator",
    Volume = "12",
    Year = "2016",
    doi = "10.1021/acs.jctc.6b00092"
}

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Lindhard1954

J. Lindhard
On the Properties of a Gas of Charged Particles, by J. Lindhard
E. Munksgaard (1954)
URL: https://books.google.be/books?id=hmRuQwAACAAJ
bibtex

@book{Lindhard1954,
    author = "Lindhard, J.",
    title = "On the Properties of a Gas of Charged Particles, by J. Lindhard",
    url = "https://books.google.be/books?id=hmRuQwAACAAJ",
    year = "1954",
    publisher = "E. Munksgaard"
}

Close

Linscott2018

Edward B. Linscott, Daniel J. Cole, Michael C. Payne, David D. O’Regan
Role of spin in the calculation of Hubbard $U$ and Hund’s $J$ parameters from first principles
Phys. Rev. B 98, 235157 (2018)
URL: https://link.aps.org/doi/10.1103/PhysRevB.98.235157
bibtex

@article{Linscott2018,
    author = "Linscott, Edward B. and Cole, Daniel J. and Payne, Michael C. and O'Regan, David D.",
    title = "Role of spin in the calculation of Hubbard $U$ and Hund's $J$ parameters from first principles",
    journal = "Phys. Rev. B",
    volume = "98",
    issue = "23",
    pages = "235157",
    numpages = "17",
    year = "2018",
    month = "Dec",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.98.235157",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.98.235157"
}

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Liu1996

Amy Y. Liu, Andrew A. Quong
Linear-response calculation of electron-phonon coupling parameters
Phys. Rev. B 53, R7575-R7579 (1996)
URL: http://dx.doi.org/10.1103/physrevb.53.r7575
bibtex

@article{Liu1996,
    author = "Liu, Amy Y. and Quong, Andrew A.",
    doi = "10.1103/physrevb.53.r7575",
    number = "12",
    pages = "R7575-R7579",
    source = "Crossref",
    url = "http://dx.doi.org/10.1103/physrevb.53.r7575",
    volume = "53",
    journal = "Phys. Rev. B",
    publisher = "American Physical Society (APS)",
    title = "Linear-response calculation of electron-phonon coupling parameters",
    issn = "0163-1829, 1095-3795",
    year = "1996",
    month = "March"
}

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Liu2016

Peitao Liu, Merzuk Kaltak, Jiri Klimes, Georg Kresse
Cubic scaling GW: Towards fast quasiparticle calculations
Phys. Rev. B 94, 165109 (2016)

bibtex

@article{Liu2016,
    author = "Liu, Peitao and Kaltak, Merzuk and Klimes, Jiri and Kresse, Georg",
    journal = "Phys. Rev. B",
    pages = "165109",
    title = "Cubic scaling GW: Towards fast quasiparticle calculations",
    volume = "94",
    year = "2016"
}

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Louie1982

Steven G. Louie, Sverre Froyen, Marvin L. Cohen
Nonlinear ionic pseudopotentials in spin-density-functional calculations
Phys. Rev. B 26, 1738–1742 (1982)
URL: https://link.aps.org/doi/10.1103/PhysRevB.26.1738
bibtex

@article{Louie1982,
    author = "Louie, Steven G. and Froyen, Sverre and Cohen, Marvin L.",
    title = "Nonlinear ionic pseudopotentials in spin-density-functional calculations",
    journal = "Phys. Rev. B",
    volume = "26",
    issue = "4",
    pages = "1738--1742",
    numpages = "0",
    year = "1982",
    month = "Aug",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.26.1738",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.26.1738"
}

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Luttinger1955

J. M. Luttinger, W. Kohn
Motion of Electrons and Holes in Perturbed Periodic Fields
Phys. Rev. 97, 869-883 (1955)
URL: https://doi.org/10.1103/physrev.97.869
bibtex

@article{Luttinger1955,
    author = "Luttinger, J. M. and Kohn, W.",
    doi = "10.1103/physrev.97.869",
    issn = "0031-899X",
    journal = "Phys. Rev.",
    month = "February",
    number = "4",
    pages = "869-883",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Motion of Electrons and Holes in Perturbed Periodic Fields",
    url = "https://doi.org/10.1103/physrev.97.869",
    volume = "97",
    year = "1955"
}

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Ma2015

Pui-Wai Ma, S. L. Dudarev
Constrained density functional for noncollinear magnetism
Phys. Rev. B 91, 054420 (2015)
URL: https://doi.org/10.1103/physrevb.91.054420
bibtex

@article{Ma2015,
    author = "Ma, Pui-Wai and Dudarev, S. L.",
    doi = "10.1103/physrevb.91.054420",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "February",
    number = "5",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Constrained density functional for noncollinear magnetism",
    url = "https://doi.org/10.1103/physrevb.91.054420",
    volume = "91",
    year = "2015",
    pages = "054420"
}

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MacDonald1978

A. H. MacDonald
Comment on special points for Brillouin-zone integrations
Phys. Rev. B 18, 5897–5899 (1978)
URL: https://link.aps.org/doi/10.1103/PhysRevB.18.5897
bibtex

@article{MacDonald1978,
    author = "MacDonald, A. H.",
    title = "Comment on special points for Brillouin-zone integrations",
    journal = "Phys. Rev. B",
    volume = "18",
    issue = "10",
    pages = "5897--5899",
    numpages = "0",
    year = "1978",
    month = "Nov",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.18.5897",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.18.5897"
}

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MacEnulty2023

L'orien MacEnulty, David D. O’Regan
Optimization strategies developed on NiO for Heisenberg exchange coupling calculations using projector augmented wave based first-principles DFT+U+J
Phys. Rev. B 108, 245137 (2023)
URL: https://link.aps.org/doi/10.1103/PhysRevB.108.245137
bibtex

@article{MacEnulty2023,
    author = "MacEnulty, L\'orien and O'Regan, David D.",
    title = "Optimization strategies developed on NiO for Heisenberg exchange coupling calculations using projector augmented wave based first-principles DFT+U+J",
    journal = "Phys. Rev. B",
    volume = "108",
    issue = "24",
    pages = "245137",
    numpages = "24",
    year = "2023",
    month = "Dec",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.108.245137",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.108.245137"
}

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MacEnulty2024

Lórien MacEnulty, Matteo Giantomassi, Bernard Amadon, Gian-Marco Rignanese, David D O’Regan
Facilities and practices for linear response Hubbard parameters U and J in Abinit
Electronic Structure 6, 037003 (2024)
URL: https://dx.doi.org/10.1088/2516-1075/ad610f
bibtex

@article{MacEnulty2024,
    author = "MacEnulty, Lórien and Giantomassi, Matteo and Amadon, Bernard and Rignanese, Gian-Marco and O’Regan, David D",
    title = "Facilities and practices for linear response Hubbard parameters U and J in Abinit",
    journal = "Electronic Structure",
    publisher = "IOP Publishing",
    url = "https://dx.doi.org/10.1088/2516-1075/ad610f",
    year = "2024",
    month = "jul",
    volume = "6",
    number = "3",
    pages = "037003",
    doi = "10.1088/2516-1075/ad610f"
}

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Madsen2006

Georg K.H. Madsen, David J. Singh
BoltzTraP. A code for calculating band-structure dependent quantities
Computer Physics Communications 175, 67-71 (2006)
URL: http://dx.doi.org/10.1016/j.cpc.2006.03.007
bibtex

@article{Madsen2006,
    author = "Madsen, Georg K.H. and Singh, David J.",
    doi = "10.1016/j.cpc.2006.03.007",
    number = "1",
    pages = "67-71",
    source = "Crossref",
    url = "http://dx.doi.org/10.1016/j.cpc.2006.03.007",
    volume = "175",
    journal = "Computer Physics Communications",
    publisher = "Elsevier BV",
    title = "{BoltzTraP.} A code for calculating band-structure dependent quantities",
    issn = "0010-4655",
    year = "2006",
    month = "July"
}

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Madsen2007

Georg K. H. Madsen
Functional form of the generalized gradient approximation for exchange: The PBE $\alpha$ functional
Phys. Rev. B 75, (2007)
URL: http://dx.doi.org/10.1103/physrevb.75.195108
bibtex

@article{Madsen2007,
    author = "Madsen, Georg K. H.",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevb.75.195108",
    title = "Functional form of the generalized gradient approximation for exchange: The PBE $\alpha$ functional",
    url = "http://dx.doi.org/10.1103/physrevb.75.195108",
    journal = "Phys. Rev. B",
    issn = "1098-0121, 1550-235X",
    number = "19",
    month = "May",
    volume = "75",
    source = "Crossref",
    year = "2007"
}

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Madsen2018

Georg K. H. Madsen, Jes{'u}s Carrete, Matthieu J Verstraete
BoltzTraP2, a program for interpolating band structures and calculating semi-classical transport coefficients
Comput._Phys.Commun. 231, 140–145 (2018)
DOI: https://doi.org/10.1016/j.cpc.2018.05.010
bibtex

@article{Madsen2018,
    author = "Madsen, Georg K. H. and Carrete, Jes{\'u}s and Verstraete, Matthieu J",
    title = "{BoltzTraP2, a program for interpolating band structures and calculating semi-classical transport coefficients}",
    journal = "Comput.\textasciitilde Phys.\textasciitilde Commun.",
    volume = "231",
    pages = "140--145",
    year = "2018",
    publisher = "Elsevier",
    doi = "10.1016/j.cpc.2018.05.010"
}

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Mahan2000

Gerald D. Mahan
Many-particle physics. Third edition.
Springer US (2000)isbn: 978-1-4419-3339-3
URL: https://doi.org/10.1007/978-1-4757-5714-9
bibtex

@book{Mahan2000,
    author = "Mahan, Gerald D.",
    title = "Many-particle physics. Third edition.",
    isbn = "978-1-4419-3339-3",
    url = "https://doi.org/10.1007/978-1-4757-5714-9",
    year = "2000",
    publisher = "Springer US",
    doi = "10.1007/978-1-4757-5714-9"
}

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Maintz2012

Stefan Maintz, Bernhard Eck, Richard Dronskowski
Speeding up plane-wave electronic-structure calculations using graphics-processing units
Comput. Phys. Commun. 182, 1421-1427 (2011)
URL: https://doi.org/10.1016/j.cpc.2011.03.010
bibtex

@article{Maintz2012,
    author = "Maintz, Stefan and Eck, Bernhard and Dronskowski, Richard",
    doi = "10.1016/j.cpc.2011.03.010",
    issn = "0010-4655",
    journal = "Comput. Phys. Commun.",
    month = "July",
    number = "7",
    pages = "1421-1427",
    publisher = "Elsevier BV",
    source = "Crossref",
    title = "Speeding up plane-wave electronic-structure calculations using graphics-processing units",
    url = "https://doi.org/10.1016/j.cpc.2011.03.010",
    volume = "182",
    year = "2011"
}

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Maintz2016

Stefan Maintz, Volker L. Deringer, Andrei L. Tchougréeff, Richard Dronskowski
LOBSTER: A tool to extract chemical bonding from plane-wave based DFT
J. Comput. Chem. 37, 1030-1035 (2016)
URL: http://dx.doi.org/10.1002/jcc.24300
bibtex

@article{Maintz2016,
    author = "Maintz, Stefan and Deringer, Volker L. and Tchougréeff, Andrei L. and Dronskowski, Richard",
    doi = "10.1002/jcc.24300",
    number = "11",
    pages = "1030-1035",
    source = "Crossref",
    url = "http://dx.doi.org/10.1002/jcc.24300",
    volume = "37",
    journal = "J. Comput. Chem.",
    publisher = "Wiley",
    title = "{LOBSTER:} {A} tool to extract chemical bonding from plane-wave based {DFT}",
    subtitle = "Tool to Extract Chemical Bonding",
    issn = "0192-8651",
    year = "2016",
    month = "February"
}

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Marek2014

A Marek, V Blum, R Johanni, V Havu, B Lang, T Auckenthaler, A Heinecke, H-J Bungartz, H Lederer
The ELPA library: Scalable parallel eigenvalue solutions for electronic structure theory and computational science
J. Phys.: Condens. Matter 26, 213201 (2014)
URL: https://doi.org/10.1088/0953-8984/26/21/213201
bibtex

@article{Marek2014,
    author = "Marek, A and Blum, V and Johanni, R and Havu, V and Lang, B and Auckenthaler, T and Heinecke, A and Bungartz, H-J and Lederer, H",
    doi = "10.1088/0953-8984/26/21/213201",
    issn = "0953-8984, 1361-648X",
    journal = "J. Phys.: Condens. Matter",
    month = "May",
    number = "21",
    pages = "213201",
    publisher = "IOP Publishing",
    source = "Crossref",
    title = "The {ELPA} library: {Scalable} parallel eigenvalue solutions for electronic structure theory and computational science",
    url = "https://doi.org/10.1088/0953-8984/26/21/213201",
    volume = "26",
    year = "2014"
}

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Margine2013

E. R. Margine, F. Giustino
Anisotropic Migdal-Eliashberg theory using Wannier functions
Phys. Rev. B 87, 024505 (2013)
URL: https://link.aps.org/doi/10.1103/PhysRevB.87.024505
bibtex

@article{Margine2013,
    author = "Margine, E. R. and Giustino, F.",
    title = "Anisotropic Migdal-Eliashberg theory using Wannier functions",
    journal = "Phys. Rev. B",
    volume = "87",
    issue = "2",
    pages = "024505",
    numpages = "12",
    year = "2013",
    month = "Jan",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.87.024505",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.87.024505"
}

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Marques2012

Miguel A.L. Marques, Micael J.T. Oliveira, Tobias Burnus
Libxc: A library of exchange and correlation functionals for density functional theory
Comput. Phys. Commun. 183, 2272-2281 (2012)
URL: https://doi.org/10.1016/j.cpc.2012.05.007
bibtex

@article{Marques2012,
    author = "Marques, Miguel A.L. and Oliveira, Micael J.T. and Burnus, Tobias",
    doi = "10.1016/j.cpc.2012.05.007",
    issn = "0010-4655",
    journal = "Comput. Phys. Commun.",
    month = "October",
    number = "10",
    pages = "2272-2281",
    publisher = "Elsevier BV",
    source = "Crossref",
    title = "Libxc: {A} library of exchange and correlation functionals for density functional theory",
    url = "https://doi.org/10.1016/j.cpc.2012.05.007",
    volume = "183",
    year = "2012"
}

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Martin1987

R. L. Martin et al.
Atomic Weights of the Elements
Pure $\&$ Appl. Chem. 60, 841-854 (1987)
DOI: https://doi.org/10.1351/pac198860060841
bibtex

@article{Martin1987,
    author = "et al., R. L. Martin",
    title = "Atomic Weights of the Elements",
    journal = "Pure $\\&$ Appl. Chem.",
    year = "1987",
    pages = "841-854",
    volume = "60",
    doi = "10.1351/pac198860060841"
}

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Martin2004

Richard M. Martin
Electronic Structure
Cambridge University Press (2004)isbn: 9780511805769
URL: https://doi.org/10.1017/cbo9780511805769
bibtex

@book{Martin2004,
    author = "Martin, Richard M.",
    title = "Electronic Structure",
    isbn = "9780511805769",
    lccn = "2009285532",
    url = "https://doi.org/10.1017/cbo9780511805769",
    year = "2004",
    publisher = "Cambridge University Press",
    doi = "10.1017/cbo9780511805769",
    source = "Crossref",
    subtitle = "Basic Theory and Practical Methods"
}

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Martin2016

Richard M. Martin, Lucia Reining, David Ceperley
Interacting electrons
Cambridge University Press (2016)isbn: 9780521871501

bibtex

@book{Martin2016,
    author = "Martin, Richard M. and Reining, Lucia and Ceperley, David",
    title = "Interacting electrons",
    isbn = "9780521871501",
    lccn = "2015041121",
    year = "2016",
    publisher = "Cambridge University Press",
    subtitle = "Theory and computational approaches"
}

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Martin2019

A. Martin, M. Torrent, R. Caracas
Projector augmented-wave formulation of response to strain and electric-field perturbation within density functional perturbation theory
Phys. Rev. B 99, 094112 (2019)
URL: http://dx.doi.org/10.1103/physrevb.99.094112
bibtex

@article{Martin2019,
    author = "Martin, A. and Torrent, M. and Caracas, R.",
    doi = "10.1103/physrevb.99.094112",
    issn = "2469-9950, 2469-9969",
    journal = "Phys. Rev. B",
    month = "March",
    number = "9",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Projector augmented-wave formulation of response to strain and electric-field perturbation within density functional perturbation theory",
    url = "http://dx.doi.org/10.1103/physrevb.99.094112",
    volume = "99",
    year = "2019",
    pages = "094112"
}

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Martyna1992

Glenn J. Martyna, Michael L. Klein, Mark Tuckerman
Nosé–Hoover chains: The canonical ensemble via continuous dynamics
The Journal of Chemical Physics 97, 2635-2643 (1992)
URL: https://doi.org/10.1063/1.463940
bibtex

@article{Martyna1992,
    author = "Martyna, Glenn J. and Klein, Michael L. and Tuckerman, Mark",
    title = "Nosé–Hoover chains: The canonical ensemble via continuous dynamics",
    journal = "The Journal of Chemical Physics",
    volume = "97",
    number = "4",
    pages = "2635-2643",
    year = "1992",
    doi = "10.1063/1.463940",
    URL = "https://doi.org/10.1063/1.463940"
}

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Martyna1996

G. J. Martyna, M. E. Tuckerman, D. J. Tobias, M. K. Klein
Explict reversible integrators for extended systems dynamics
Mol. Phys. 87, 1117-1157 (1996)
URL: https://doi.org/10.1080/00268979600100761
bibtex

@article{Martyna1996,
    author = "Martyna, G. J. and Tuckerman, M. E. and Tobias, D. J. and Klein, M. K.",
    title = "Explict reversible integrators for extended systems dynamics",
    journal = "Mol. Phys.",
    year = "1996",
    pages = "1117-1157",
    volume = "87",
    url = "https://doi.org/10.1080/00268979600100761"
}

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Marx1996

Dominik Marx, Michele Parrinello
Ab initio path integral molecular dynamics: Basic ideas
The Journal of Chemical Physics 104, 4077-4082 (1996)
URL: https://doi.org/10.1063/1.471221
bibtex

@article{Marx1996,
    author = "Marx, Dominik and Parrinello, Michele",
    doi = "10.1063/1.471221",
    issn = "0021-9606, 1089-7690",
    journal = "The Journal of Chemical Physics",
    month = "March",
    number = "11",
    pages = "4077-4082",
    publisher = "AIP Publishing",
    source = "Crossref",
    title = "Ab initio path integral molecular dynamics: {Basic} ideas",
    url = "https://doi.org/10.1063/1.471221",
    volume = "104",
    year = "1996"
}

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Marzari1997

Nicola Marzari, David Vanderbilt
Maximally localized generalized Wannier functions for composite energy bands
Phys. Rev. B 56, 12847-12865 (1997)
URL: http://dx.doi.org/10.1103/physrevb.56.12847
bibtex

@article{Marzari1997,
    author = "Marzari, Nicola and Vanderbilt, David",
    doi = "10.1103/physrevb.56.12847",
    number = "20",
    pages = "12847-12865",
    source = "Crossref",
    url = "http://dx.doi.org/10.1103/physrevb.56.12847",
    volume = "56",
    journal = "Phys. Rev. B",
    publisher = "American Physical Society (APS)",
    title = "Maximally localized generalized Wannier functions for composite energy bands",
    issn = "0163-1829, 1095-3795",
    year = "1997",
    month = "November"
}

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Mattsson2008

Ann E. Mattsson, Rickard Armiento, Joachim Paier, Georg Kresse, John M. Wills, Thomas R. Mattsson
The AM05 density functional applied to solids
The Journal of Chemical Physics 128, 084714 (2008)
URL: http://dx.doi.org/10.1063/1.2835596
bibtex

@article{Mattsson2008,
    author = "Mattsson, Ann E. and Armiento, Rickard and Paier, Joachim and Kresse, Georg and Wills, John M. and Mattsson, Thomas R.",
    publisher = "AIP Publishing",
    doi = "10.1063/1.2835596",
    title = "The {AM05} density functional applied to solids",
    url = "http://dx.doi.org/10.1063/1.2835596",
    journal = "The Journal of Chemical Physics",
    issn = "0021-9606, 1089-7690",
    number = "8",
    month = "February",
    volume = "128",
    source = "Crossref",
    year = "2008",
    pages = "084714"
}

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Mattuck1976

R.D. Mattuck
A Guide to Feynman Diagrams in the Many-body Problem
Dover Publications, Incorporated (1976)isbn: 9780486670478
URL: http://books.google.co.uk/books?id=pe-v8zfxE68C
bibtex

@book{Mattuck1976,
    author = "Mattuck, R.D.",
    isbn = "9780486670478",
    lccn = "92004895",
    publisher = "Dover Publications, Incorporated",
    series = "Dover Books on Physics Series",
    title = "A Guide to Feynman Diagrams in the Many-body Problem",
    url = "http://books.google.co.uk/books?id=pe-v8zfxE68C",
    year = "1976"
}

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Mazevet2010

S. Mazevet, M. Torrent, V. Recoules, F. Jollet
Calculations of the transport properties within the PAW formalism
High Energy Density Physics 6, 84 - 88 (2010)
URL: http://www.sciencedirect.com/science/article/pii/S1574181809000664
bibtex

@article{Mazevet2010,
    author = "Mazevet, S. and Torrent, M. and Recoules, V. and Jollet, F.",
    title = "Calculations of the transport properties within the PAW formalism",
    journal = "High Energy Density Physics",
    volume = "6",
    number = "1",
    pages = "84 - 88",
    year = "2010",
    issn = "1574-1818",
    doi = "https://doi.org/10.1016/j.hedp.2009.06.004",
    url = "http://www.sciencedirect.com/science/article/pii/S1574181809000664"
}

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Mazin2003

I.I. Mazin, V.P. Antropov
Electronic structure, electron–phonon coupling, and multiband effects in MgB2
Physica C: Superconductivity 385, 49 - 65 (2003)
URL: http://www.sciencedirect.com/science/article/pii/S0921453402022992
bibtex

@article{Mazin2003,
    author = "Mazin, I.I. and Antropov, V.P.",
    title = "Electronic structure, electron–phonon coupling, and multiband effects in MgB2",
    journal = "Physica C: Superconductivity",
    volume = "385",
    number = "1",
    pages = "49 - 65",
    year = "2003",
    issn = "0921-4534",
    doi = "https://doi.org/10.1016/S0921-4534(02)02299-2",
    url = "http://www.sciencedirect.com/science/article/pii/S0921453402022992",
    keywords = "Band theory, Electron–phonon interaction, Multi-gap superconductivity",
    abstract = "We review the current situation in the theory of superconducting and transport properties of MgB2. First principle calculations of the electronic structure and electron–phonon coupling are discussed and compared with the experiment. We also present a brief description of the multiband effects in superconductivity and transport, and how these manifest themselves in MgB2."
}

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McMillan1968

W. L. McMillan
Transition Temperature of Strong-Coupled Superconductors
Phys. Rev. 167, 331-344 (1968)
URL: http://dx.doi.org/10.1103/physrev.167.331
bibtex

@article{McMillan1968,
    author = "McMillan, W. L.",
    doi = "10.1103/physrev.167.331",
    number = "2",
    pages = "331-344",
    source = "Crossref",
    url = "http://dx.doi.org/10.1103/physrev.167.331",
    volume = "167",
    journal = "Phys. Rev.",
    publisher = "American Physical Society (APS)",
    title = "Transition Temperature of Strong-Coupled Superconductors",
    issn = "0031-899X",
    year = "1968",
    month = "March"
}

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Mecholsky2014

Nicholas A. Mecholsky, Lorenzo Resca, Ian L. Pegg, Marco Fornari
Theory of band warping and its effects on thermoelectronic transport properties
Phys. Rev. B 89, 155131 (2014)
URL: https://doi.org/10.1103/physrevb.89.155131
bibtex

@article{Mecholsky2014,
    author = "Mecholsky, Nicholas A. and Resca, Lorenzo and Pegg, Ian L. and Fornari, Marco",
    doi = "10.1103/physrevb.89.155131",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "April",
    number = "15",
    pages = "155131",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Theory of band warping and its effects on thermoelectronic transport properties",
    url = "https://doi.org/10.1103/physrevb.89.155131",
    volume = "89",
    year = "2014"
}

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Medeiros2014

Paulo V. C. Medeiros, Sven Stafström, Jonas Björk
Effects of extrinsic and intrinsic perturbations on the electronic structure of graphene: Retaining an effective primitive cell band structure by band unfolding
Phys. Rev. B 89, 041407 (2014)
URL: https://doi.org/10.1103/physrevb.89.041407
bibtex

@article{Medeiros2014,
    author = "Medeiros, Paulo V. C. and Stafström, Sven and Björk, Jonas",
    doi = "10.1103/physrevb.89.041407",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "January",
    number = "4",
    pages = "041407",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Effects of extrinsic and intrinsic perturbations on the electronic structure of graphene: {Retaining} an effective primitive cell band structure by band unfolding",
    url = "https://doi.org/10.1103/physrevb.89.041407",
    volume = "89",
    year = "2014"
}

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Menconi2001

Giuseppina Menconi, Philip J. Wilson, David J. Tozer
Emphasizing the exchange-correlation potential in functional development
The Journal of Chemical Physics 114, 3958-3967 (2001)
URL: http://dx.doi.org/10.1063/1.1342776
bibtex

@article{Menconi2001,
    author = "Menconi, Giuseppina and Wilson, Philip J. and Tozer, David J.",
    publisher = "AIP Publishing",
    doi = "10.1063/1.1342776",
    title = "Emphasizing the exchange-correlation potential in functional development",
    url = "http://dx.doi.org/10.1063/1.1342776",
    journal = "The Journal of Chemical Physics",
    issn = "0021-9606, 1089-7690",
    number = "9",
    month = "March",
    volume = "114",
    source = "Crossref",
    year = "2001",
    pages = "3958-3967"
}

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Methfessel1989

M. Methfessel, A. T. Paxton
High-precision sampling for Brillouin-zone integration in metals
Phys. Rev. B 40, 3616-3621 (1989)
URL: https://doi.org/10.1103/physrevb.40.3616
bibtex

@article{Methfessel1989,
    author = "Methfessel, M. and Paxton, A. T.",
    doi = "10.1103/physrevb.40.3616",
    issn = "0163-1829",
    journal = "Phys. Rev. B",
    month = "August",
    number = "6",
    pages = "3616-3621",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "High-precision sampling for Brillouin-zone integration in metals",
    url = "https://doi.org/10.1103/physrevb.40.3616",
    volume = "40",
    year = "1989"
}

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Miehlich1989

Burkhard Miehlich, Andreas Savin, Hermann Stoll, Heinzwerner Preuss
Results obtained with the correlation energy density functionals of becke and Lee, Yang and Parr
Chemical Physics Letters 157, 200-206 (1989)
URL: http://dx.doi.org/10.1016/0009-2614(89)87234-3
bibtex

@article{Miehlich1989,
    author = "Miehlich, Burkhard and Savin, Andreas and Stoll, Hermann and Preuss, Heinzwerner",
    publisher = "Elsevier BV",
    doi = "10.1016/0009-2614(89)87234-3",
    title = "Results obtained with the correlation energy density functionals of becke and Lee, Yang and {Parr}",
    url = "http://dx.doi.org/10.1016/0009-2614(89)87234-3",
    journal = "Chemical Physics Letters",
    issn = "0009-2614",
    number = "3",
    month = "May",
    volume = "157",
    source = "Crossref",
    year = "1989",
    pages = "200-206"
}

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Miglio2020

Anna Miglio, Véronique Brousseau-Couture, Emile Godbout, Gabriel Antonius, Yang-Hao Chan, Steven G. Louie, Michel Côté, Matteo Giantomassi, Xavier Gonze
Predominance of non-adiabatic effects in zero-point renormalization of the electronic band gap
npj Computational Materials 6, 167 (2020)

bibtex

@article{Miglio2020,
    author = "Miglio, Anna and Brousseau-Couture, Véronique and Godbout, Emile and Antonius, Gabriel and Chan, Yang-Hao and Louie, Steven G. and Côté, Michel and Giantomassi, Matteo and Gonze, Xavier",
    journal = "npj Computational Materials",
    pages = "167",
    title = "Predominance of non-adiabatic effects in zero-point renormalization of the electronic band gap",
    volume = "6",
    year = "2020"
}

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Mills1994

Greg Mills, Hannes Jónsson
Quantum and thermal effects in H$_2$ dissociative adsorption: Evaluation of free energy barriers in multidimensional quantum systems
Phys. Rev. Lett. 72, 1124-1127 (1994)
URL: https://doi.org/10.1103/physrevlett.72.1124
bibtex

@article{Mills1994,
    author = "Mills, Greg and Jónsson, Hannes",
    doi = "10.1103/physrevlett.72.1124",
    issn = "0031-9007",
    journal = "Phys. Rev. Lett.",
    month = "February",
    number = "7",
    pages = "1124-1127",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Quantum and thermal effects {in H$\_2$ dissociative} adsorption: {Evaluation} of free energy barriers in multidimensional quantum systems",
    url = "https://doi.org/10.1103/physrevlett.72.1124",
    volume = "72",
    year = "1994"
}

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Minary2003

P. Minary, G. J. Martyna, M. E. Tuckerman
Algorithms and novel applications based on the isokinetic ensemble. I. Biophysical and path integral molecular dynamics
J. Chem. Phys. 118, 2510 (2003)
URL: https://doi.org/10.1063/1.1534582
bibtex

@article{Minary2003,
    author = "Minary, P. and Martyna, G. J. and Tuckerman, M. E.",
    title = "Algorithms and novel applications based on the isokinetic ensemble. I. Biophysical and path integral molecular dynamics",
    journal = "J. Chem. Phys.",
    year = "2003",
    pages = "2510",
    volume = "118",
    url = "https://doi.org/10.1063/1.1534582"
}

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Miyake2000

T. Miyake, F. Aryasetiawan
Efficient algorithm for calculating noninteracting frequency-dependent linear response functions
Phys. Rev. B 61, 7172-7175 (2000)
URL: https://doi.org/10.1103/physrevb.61.7172
bibtex

@article{Miyake2000,
    author = "Miyake, T. and Aryasetiawan, F.",
    doi = "10.1103/physrevb.61.7172",
    issn = "0163-1829, 1095-3795",
    journal = "Phys. Rev. B",
    month = "March",
    number = "11",
    pages = "7172-7175",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Efficient algorithm for calculating noninteracting frequency-dependent linear response functions",
    url = "https://doi.org/10.1103/physrevb.61.7172",
    volume = "61",
    year = "2000"
}

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Momma2011

Koichi Momma, Fujio Izumi
VESTA 3for three-dimensional visualization of crystal, volumetric and morphology data
J Appl Cryst 44, 1272-1276 (2011)
URL: https://doi.org/10.1107/s0021889811038970
bibtex

@article{Momma2011,
    author = "Momma, Koichi and Izumi, Fujio",
    doi = "10.1107/s0021889811038970",
    issn = "0021-8898",
    journal = "J Appl Cryst",
    month = "October",
    number = "6",
    pages = "1272-1276",
    publisher = "International Union of Crystallography (IUCr)",
    source = "Crossref",
    title = "{VESTA} 3for three-dimensional visualization of crystal, volumetric and morphology data",
    url = "https://doi.org/10.1107/s0021889811038970",
    volume = "44",
    year = "2011"
}

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Monkhorst1976

Hendrik J. Monkhorst, James D. Pack
Special points for Brillouin-zone integrations
Phys. Rev. B 13, 5188-5192 (1976)
URL: http://dx.doi.org/10.1103/physrevb.13.5188
bibtex

@article{Monkhorst1976,
    author = "Monkhorst, Hendrik J. and Pack, James D.",
    doi = "10.1103/physrevb.13.5188",
    number = "12",
    pages = "5188-5192",
    source = "Crossref",
    url = "http://dx.doi.org/10.1103/physrevb.13.5188",
    volume = "13",
    journal = "Phys. Rev. B",
    publisher = "American Physical Society (APS)",
    title = "Special points for {Brillouin}-zone integrations",
    issn = "0556-2805",
    year = "1976",
    month = "June"
}

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Mortensen2005

J. J. Mortensen, K. Kaasbjerg, S. L. Frederiksen, J. K. Nørskov, J. P. Sethna, K. W. Jacobsen
Bayesian Error Estimation in Density-Functional Theory
Phys. Rev. Lett. 95, (2005)
URL: http://dx.doi.org/10.1103/physrevlett.95.216401
bibtex

@article{Mortensen2005,
    author = "Mortensen, J. J. and Kaasbjerg, K. and Frederiksen, S. L. and Nørskov, J. K. and Sethna, J. P. and Jacobsen, K. W.",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevlett.95.216401",
    title = "{Bayesian} Error Estimation in Density-Functional Theory",
    url = "http://dx.doi.org/10.1103/physrevlett.95.216401",
    journal = "Phys. Rev. Lett.",
    issn = "0031-9007, 1079-7114",
    number = "21",
    month = "November",
    volume = "95",
    source = "Crossref",
    year = "2005"
}

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Moscaconte2007

A. Mosca Conte
Quantum mechanical modeling of nano magnetism
SISSA (2007)

bibtex

@phdthesis{Moscaconte2007,
    author = "Mosca Conte, A.",
    title = "Quantum mechanical modeling of nano magnetism",
    school = "SISSA",
    year = "2007",
    address = "Trieste Italy",
    opturi = "http://hdl.handle.net/20.500.11767/3935"
}

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Mostofi2014

Arash A. Mostofi, Jonathan R. Yates, Giovanni Pizzi, Young-Su Lee, Ivo Souza, David Vanderbilt, Nicola Marzari
An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions
Computer Physics Communications 185, 2309-2310 (2014)
URL: http://dx.doi.org/10.1016/j.cpc.2014.05.003
bibtex

@article{Mostofi2014,
    author = "Mostofi, Arash A. and Yates, Jonathan R. and Pizzi, Giovanni and Lee, Young-Su and Souza, Ivo and Vanderbilt, David and Marzari, Nicola",
    doi = "10.1016/j.cpc.2014.05.003",
    number = "8",
    pages = "2309-2310",
    source = "Crossref",
    url = "http://dx.doi.org/10.1016/j.cpc.2014.05.003",
    volume = "185",
    journal = "Computer Physics Communications",
    publisher = "Elsevier BV",
    title = "An updated version of wannier90: {A} tool for obtaining maximally-localised Wannier functions",
    issn = "0010-4655",
    year = "2014",
    month = "August"
}

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Murray2009

Éamonn D. Murray, Kyuho Lee, David C. Langreth
Investigation of Exchange Energy Density Functional Accuracy for Interacting Molecules
J. Chem. Theory Comput. 5, 2754-2762 (2009)
DOI: https://doi.org/10.1021/ct900365q
bibtex

@article{Murray2009,
    author = "Murray, Éamonn D. and Lee, Kyuho and Langreth, David C.",
    publisher = "American Chemical Society (ACS)",
    doi = "10.1021/ct900365q",
    title = "Investigation of Exchange Energy Density Functional Accuracy for Interacting Molecules",
    journal = "J. Chem. Theory Comput.",
    issn = "1549-9618, 1549-9626",
    number = "10",
    month = "October",
    volume = "5",
    source = "Crossref",
    year = "2009",
    pages = "2754-2762"
}

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Nery2018

Jean Paul Nery, Philip B. Allen, Gabriel Antonius, Lucia Reining, Anna Miglio, Xavier Gonze
Quasiparticles and phonon satellites in spectral functions of semiconductors and insulators: Cumulants applied to the full first-principles theory and the Fr"ohlich polaron
Phys. Rev. B 97, 115145 (2018)
URL: https://link.aps.org/doi/10.1103/PhysRevB.97.115145
bibtex

@article{Nery2018,
    author = "Nery, Jean Paul and Allen, Philip B. and Antonius, Gabriel and Reining, Lucia and Miglio, Anna and Gonze, Xavier",
    title = {Quasiparticles and phonon satellites in spectral functions of semiconductors and insulators: Cumulants applied to the full first-principles theory and the Fr\"ohlich polaron},
    journal = "Phys. Rev. B",
    volume = "97",
    issue = "11",
    pages = "115145",
    numpages = "19",
    year = "2018",
    month = "Mar",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.97.115145",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.97.115145"
}

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Neubeck1999

W. Neubeck, C. Vettier, V. Fernandez, F. de Bergevin, C. Giles
Observation of orbital moment in NiO using magnetic x-ray scattering
Journal of Applied Physics 85, 4847-4849 (1999)
URL: http://dx.doi.org/10.1063/1.370041
bibtex

@article{Neubeck1999,
    author = "Neubeck, W. and Vettier, C. and Fernandez, V. and de Bergevin, F. and Giles, C.",
    publisher = "AIP Publishing",
    doi = "10.1063/1.370041",
    title = "Observation of orbital moment in {NiO} using magnetic x-ray scattering",
    url = "http://dx.doi.org/10.1063/1.370041",
    journal = "Journal of Applied Physics",
    issn = "0021-8979, 1089-7550",
    number = "8",
    month = "April",
    volume = "85",
    source = "Crossref",
    year = "1999",
    pages = "4847-4849"
}

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Nielsen1985

O. H. Nielsen, Richard M. Martin
Quantum-mechanical theory of stress and force
Phys. Rev. B 32, 3780-3791 (1985)
URL: http://dx.doi.org/10.1103/physrevb.32.3780
bibtex

@article{Nielsen1985,
    author = "Nielsen, O. H. and Martin, Richard M.",
    doi = "10.1103/physrevb.32.3780",
    number = "6",
    pages = "3780-3791",
    source = "Crossref",
    url = "http://dx.doi.org/10.1103/physrevb.32.3780",
    volume = "32",
    journal = "Phys. Rev. B",
    publisher = "American Physical Society (APS)",
    title = "Quantum-mechanical theory of stress and force",
    issn = "0163-1829",
    year = "1985",
    month = "September"
}

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Nielsen1985a

O. H. Nielsen, Richard M. Martin
Stresses in semiconductors: Ab initio calculations on Si, Ge, and GaAs
Phys. Rev. B 32, 3792–3805 (1985)
URL: https://link.aps.org/doi/10.1103/PhysRevB.32.3792
bibtex

@article{Nielsen1985a,
    author = "Nielsen, O. H. and Martin, Richard M.",
    title = "Stresses in semiconductors: Ab initio calculations on Si, Ge, and GaAs",
    journal = "Phys. Rev. B",
    volume = "32",
    issue = "6",
    pages = "3792--3805",
    numpages = "0",
    year = "1985",
    month = "Sep",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.32.3792",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.32.3792"
}

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Nieminen1985

R. M. Nieminen, E. Boronski, L. J. Lantto
Two-component density-functional theory: Application to positron states
Phys. Rev. B 32, 1377-1379 (1985)
URL: https://doi.org/10.1103/physrevb.32.1377
bibtex

@article{Nieminen1985,
    author = "Nieminen, R. M. and Boronski, E. and Lantto, L. J.",
    doi = "10.1103/physrevb.32.1377",
    issn = "0163-1829",
    journal = "Phys. Rev. B",
    month = "July",
    number = "2",
    pages = "1377-1379",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Two-component density-functional theory: {Application} to positron states",
    url = "https://doi.org/10.1103/physrevb.32.1377",
    volume = "32",
    year = "1985"
}

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Nocedal1980

Jorge Nocedal
Updating Quasi-Newton Matrices with Limited Storage
Mathematics of Computation 35, 773 (1980)
URL: https://www.jstor.org/stable/2006193
bibtex

@article{Nocedal1980,
    author = "Nocedal, Jorge",
    title = "Updating Quasi-Newton Matrices with Limited Storage",
    journal = "Mathematics of Computation",
    volume = "35",
    pages = "773",
    year = "1980",
    publisher = "American Mathematical Society",
    doi = "10.2307/2006193",
    url = "https://www.jstor.org/stable/2006193"
}

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Nunes1994

R. W. Nunes, David Vanderbilt
Real-Space Approach to Calculation of Electric Polarization and Dielectric Constants
Phys. Rev. Lett. 73, 712-715 (1994)
URL: http://dx.doi.org/10.1103/physrevlett.73.712
bibtex

@article{Nunes1994,
    author = "Nunes, R. W. and Vanderbilt, David",
    doi = "10.1103/physrevlett.73.712",
    number = "5",
    pages = "712-715",
    source = "Crossref",
    url = "http://dx.doi.org/10.1103/physrevlett.73.712",
    volume = "73",
    journal = "Phys. Rev. Lett.",
    publisher = "American Physical Society (APS)",
    title = "Real-Space Approach to Calculation of Electric Polarization and Dielectric Constants",
    issn = "0031-9007",
    year = "1994",
    month = "August"
}

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Nunes2001

R. W. Nunes, Xavier Gonze
Berry-phase treatment of the homogeneous electric field perturbation in insulators
Phys. Rev. B 63, 155107 (2001)
URL: https://doi.org/10.1103/physrevb.63.155107
bibtex

@article{Nunes2001,
    author = "Nunes, R. W. and Gonze, Xavier",
    doi = "10.1103/physrevb.63.155107",
    issn = "0163-1829, 1095-3795",
    journal = "Phys. Rev. B",
    month = "March",
    number = "15",
    pages = "155107",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Berry-phase treatment of the homogeneous electric field perturbation in insulators",
    url = "https://doi.org/10.1103/physrevb.63.155107",
    volume = "63",
    year = "2001"
}

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Nye1985

J.F. Nye
Physical Properties of Crystals
Clarendon Press - Oxford (1985)
DOI: https://doi.org/10.1002/crat.2170211204
bibtex

@book{Nye1985,
    author = "Nye, J.F.",
    title = "Physical Properties of Crystals",
    publisher = "Clarendon Press - Oxford",
    year = "1985",
    doi = "10.1002/crat.2170211204"
}

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Ong2008

Shyue Ping Ong, Lei Wang, Byoungwoo Kang, Gerbrand Ceder
Li−Fe−P−O2Phase Diagram from First Principles Calculations
Chem. Mater. 20, 1798-1807 (2008)
URL: http://dx.doi.org/10.1021/cm702327g
bibtex

@article{Ong2008,
    author = "Ping Ong, Shyue and Wang, Lei and Kang, Byoungwoo and Ceder, Gerbrand",
    doi = "10.1021/cm702327g",
    number = "5",
    pages = "1798-1807",
    source = "Crossref",
    url = "http://dx.doi.org/10.1021/cm702327g",
    volume = "20",
    journal = "Chem. Mater.",
    publisher = "American Chemical Society (ACS)",
    title = "{Li−Fe−P−O2Phase} Diagram from First Principles Calculations",
    issn = "0897-4756, 1520-5002",
    year = "2008",
    month = "March"
}

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Ong2010

Shyue Ping Ong, Anubhav Jain, Geoffroy Hautier, Byoungwoo Kang, Gerbrand Ceder
Thermal stabilities of delithiated olivine MPO4 (M=Fe, Mn) cathodes investigated using first principles calculations
Electrochemistry Communications 12, 427-430 (2010)
URL: http://dx.doi.org/10.1016/j.elecom.2010.01.010
bibtex

@article{Ong2010,
    author = "Ong, Shyue Ping and Jain, Anubhav and Hautier, Geoffroy and Kang, Byoungwoo and Ceder, Gerbrand",
    doi = "10.1016/j.elecom.2010.01.010",
    number = "3",
    pages = "427-430",
    source = "Crossref",
    url = "http://dx.doi.org/10.1016/j.elecom.2010.01.010",
    volume = "12",
    journal = "Electrochemistry Communications",
    publisher = "Elsevier BV",
    title = "Thermal stabilities of delithiated olivine {MPO4} {(M=Fe, Mn)} cathodes investigated using first principles calculations",
    issn = "1388-2481",
    year = "2010",
    month = "March"
}

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Ong2013

Shyue Ping Ong, William Davidson Richards, Anubhav Jain, Geoffroy Hautier, Michael Kocher, Shreyas Cholia, Dan Gunter, Vincent L. Chevrier, Kristin A. Persson, Gerbrand Ceder
Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis
Computational Materials Science 68, 314-319 (2013)
URL: https://doi.org/10.1016/j.commatsci.2012.10.028
bibtex

@article{Ong2013,
    author = "Ong, Shyue Ping and Richards, William Davidson and Jain, Anubhav and Hautier, Geoffroy and Kocher, Michael and Cholia, Shreyas and Gunter, Dan and Chevrier, Vincent L. and Persson, Kristin A. and Ceder, Gerbrand",
    doi = "10.1016/j.commatsci.2012.10.028",
    issn = "0927-0256",
    journal = "Computational Materials Science",
    month = "February",
    pages = "314-319",
    publisher = "Elsevier BV",
    source = "Crossref",
    title = "Python Materials Genomics (pymatgen): {A} robust, open-source python library for materials analysis",
    url = "https://doi.org/10.1016/j.commatsci.2012.10.028",
    volume = "68",
    year = "2013"
}

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Ong2015

Shyue Ping Ong, Shreyas Cholia, Anubhav Jain, Miriam Brafman, Dan Gunter, Gerbrand Ceder, Kristin A. Persson
The Materials Application Programming Interface (API): A simple, flexible and efficient API for materials data based on REpresentational State Transfer (REST) principles
Computational Materials Science 97, 209-215 (2015)
URL: http://dx.doi.org/10.1016/j.commatsci.2014.10.037
bibtex

@article{Ong2015,
    author = "Ong, Shyue Ping and Cholia, Shreyas and Jain, Anubhav and Brafman, Miriam and Gunter, Dan and Ceder, Gerbrand and Persson, Kristin A.",
    doi = "10.1016/j.commatsci.2014.10.037",
    pages = "209-215",
    source = "Crossref",
    url = "http://dx.doi.org/10.1016/j.commatsci.2014.10.037",
    volume = "97",
    journal = "Computational Materials Science",
    publisher = "Elsevier BV",
    title = "The Materials Application Programming Interface {(API):} {A} simple, flexible and efficient {API} for materials data based on {REpresentational} State Transfer {(REST)} principles",
    issn = "0927-0256",
    year = "2015",
    month = "February"
}

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Onida2002

Giovanni Onida, Lucia Reining, Angel Rubio
Electronic excitations: Density-functional versus many-body Green’s-function approaches
Rev. Mod. Phys. 74, 601-659 (2002)
URL: https://doi.org/10.1103/revmodphys.74.601
bibtex

@article{Onida2002,
    author = "Onida, Giovanni and Reining, Lucia and Rubio, Angel",
    doi = "10.1103/revmodphys.74.601",
    issn = "0034-6861, 1539-0756",
    journal = "Rev. Mod. Phys.",
    month = "June",
    number = "2",
    pages = "601-659",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Electronic excitations: {{Density}-functional} versus many-body Green’s-function approaches",
    url = "https://doi.org/10.1103/revmodphys.74.601",
    volume = "74",
    year = "2002"
}

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Ortiz1994

G. Ortiz, P. Ballone
Correlation energy, structure factor, radial distribution function, and momentum distribution of the spin-polarized uniform electron gas
Phys. Rev. B 50, 1391-1405 (1994)
URL: http://dx.doi.org/10.1103/physrevb.50.1391
bibtex

@article{Ortiz1994,
    author = "Ortiz, G. and Ballone, P.",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevb.50.1391",
    title = "Correlation energy, structure factor, radial distribution function, and momentum distribution of the spin-polarized uniform electron gas",
    url = "http://dx.doi.org/10.1103/physrevb.50.1391",
    journal = "Phys. Rev. B",
    issn = "0163-1829, 1095-3795",
    number = "3",
    month = "July",
    volume = "50",
    source = "Crossref",
    year = "1994",
    pages = "1391-1405"
}

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Ortiz1997

G. Ortiz, P. Ballone
Erratum: Correlation energy, structure factor, radial distribution function, and momentum distribution of the spin-polarized uniform electron gas [Phys. Rev. B50, 1391 (1994)]
Phys. Rev. B 56, 9970-9970 (1997)
URL: http://dx.doi.org/10.1103/physrevb.56.9970
bibtex

@article{Ortiz1997,
    author = "Ortiz, G. and Ballone, P.",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevb.56.9970",
    title = "Erratum: {Correlation} energy, structure factor, radial distribution function, and momentum distribution of the spin-polarized uniform electron gas {[Phys.} Rev. B50, 1391 (1994)]",
    url = "http://dx.doi.org/10.1103/physrevb.56.9970",
    journal = "Phys. Rev. B",
    issn = "0163-1829, 1095-3795",
    number = "15",
    month = "October",
    volume = "56",
    source = "Crossref",
    year = "1997",
    pages = "9970-9970"
}

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OuYang1991

Hui Ou-Yang, Mel Levy
Approximate noninteracting kinetic energy functionals from a nonuniform scaling requirement
Int. J. Quantum Chem. 40, 379-388 (1991)
URL: http://dx.doi.org/10.1002/qua.560400309
bibtex

@article{OuYang1991,
    author = "Ou-Yang, Hui and Levy, Mel",
    publisher = "Wiley",
    doi = "10.1002/qua.560400309",
    title = "Approximate noninteracting kinetic energy functionals from a nonuniform scaling requirement",
    url = "http://dx.doi.org/10.1002/qua.560400309",
    journal = "Int. J. Quantum Chem.",
    issn = "0020-7608, 1097-461X",
    number = "3",
    month = "September",
    volume = "40",
    source = "Crossref",
    year = "1991",
    pages = "379-388"
}

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Pack1977

James D. Pack, Hendrik J. Monkhorst
“Special points for Brillouin-zone integrations”—a reply
Phys. Rev. B 16, 1748–1749 (1977)
URL: https://link.aps.org/doi/10.1103/PhysRevB.16.1748
bibtex

@article{Pack1977,
    author = "Pack, James D. and Monkhorst, Hendrik J.",
    title = {"Special points for Brillouin-zone integrations"---a reply},
    journal = "Phys. Rev. B",
    volume = "16",
    issue = "4",
    pages = "1748--1749",
    numpages = "0",
    year = "1977",
    month = "Aug",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.16.1748",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.16.1748"
}

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Paillard2019

Charles Paillard, Engin Torun, Ludger Wirtz, Jorge Íñiguez, Laurent Bellaiche
Photoinduced Phase Transitions in Ferroelectrics
Phys. Rev. Lett. 123, 087601 (2019)
URL: http://dx.doi.org/10.1103/physrevlett.123.087601
bibtex

@article{Paillard2019,
    author = "Paillard, Charles and Torun, Engin and Wirtz, Ludger and Íñiguez, Jorge and Bellaiche, Laurent",
    doi = "10.1103/physrevlett.123.087601",
    number = "8",
    source = "Crossref",
    url = "http://dx.doi.org/10.1103/physrevlett.123.087601",
    volume = "123",
    pages = "087601",
    journal = "Phys. Rev. Lett.",
    publisher = "American Physical Society (APS)",
    title = "Photoinduced Phase Transitions in Ferroelectrics",
    issn = "0031-9007, 1079-7114",
    year = "2019",
    month = "August"
}

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Panda1997

B. K. Panda, W. LiMing, S. Fung, C. D. Beling
Electron-positron momentum distributions and positron lifetime in semiconductors in the generalized gradient approximation
Phys. Rev. B 56, 7356-7362 (1997)
URL: http://dx.doi.org/10.1103/physrevb.56.7356
bibtex

@article{Panda1997,
    author = "Panda, B. K. and LiMing, W. and Fung, S. and Beling, C. D.",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevb.56.7356",
    title = "Electron-positron momentum distributions and positron lifetime in semiconductors in the generalized gradient approximation",
    url = "http://dx.doi.org/10.1103/physrevb.56.7356",
    journal = "Phys. Rev. B",
    issn = "0163-1829, 1095-3795",
    number = "12",
    month = "September",
    volume = "56",
    source = "Crossref",
    year = "1997",
    pages = "7356-7362"
}

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Parcollet2015

Olivier Parcollet, Michel Ferrero, Thomas Ayral, Hartmut Hafermann, Igor Krivenko, Laura Messio, Priyanka Seth
TRIQS: A toolbox for research on interacting quantum systems
Computer Physics Communications 196, 398 - 415 (2015)
URL: http://www.sciencedirect.com/science/article/pii/S0010465515001666
bibtex

@article{Parcollet2015,
    author = "Parcollet, Olivier and Ferrero, Michel and Ayral, Thomas and Hafermann, Hartmut and Krivenko, Igor and Messio, Laura and Seth, Priyanka",
    title = "{TRIQS}: A toolbox for research on interacting quantum systems",
    journal = "Computer Physics Communications",
    volume = "196",
    pages = "398 - 415",
    year = "2015",
    url = "http://www.sciencedirect.com/science/article/pii/S0010465515001666"
}

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Park2015

Hyowon Park, Andrew J. Millis, Chris A. Marianetti
Density functional versus spin-density functional and the choice of correlated subspace in multivariable effective action theories of electronic structure
Phys. Rev. B 92, 035146 (2015)
URL: https://link.aps.org/doi/10.1103/PhysRevB.92.035146
bibtex

@article{Park2015,
    author = "Park, Hyowon and Millis, Andrew J. and Marianetti, Chris A.",
    title = "Density functional versus spin-density functional and the choice of correlated subspace in multivariable effective action theories of electronic structure",
    journal = "Phys. Rev. B",
    volume = "92",
    issue = "3",
    pages = "035146",
    numpages = "14",
    year = "2015",
    month = "Jul",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.92.035146",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.92.035146"
}

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Payne1992

M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, J. D. Joannopoulos
Iterative minimization techniques for ab initio total-energy calculations: Molecular dynamics and conjugate gradients
Rev. Mod. Phys. 64, 1045-1097 (1992)
URL: https://doi.org/10.1103/revmodphys.64.1045
bibtex

@article{Payne1992,
    author = "Payne, M. C. and Teter, M. P. and Allan, D. C. and Arias, T. A. and Joannopoulos, J. D.",
    doi = "10.1103/revmodphys.64.1045",
    issn = "0034-6861, 1539-0756",
    journal = "Rev. Mod. Phys.",
    month = "October",
    number = "4",
    pages = "1045-1097",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Iterative minimization techniques for ab initio total-energy calculations: {Molecular} dynamics and conjugate gradients",
    url = "https://doi.org/10.1103/revmodphys.64.1045",
    volume = "64",
    year = "1992"
}

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Pedroza2009

Luana S. Pedroza, Antonio J. R. da Silva, K. Capelle
Gradient-dependent density functionals of the Perdew-Burke-Ernzerhof type for atoms, molecules, and solids
Phys. Rev. B 79, (2009)
URL: http://dx.doi.org/10.1103/physrevb.79.201106
bibtex

@article{Pedroza2009,
    author = "Pedroza, Luana S. and da Silva, Antonio J. R. and Capelle, K.",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevb.79.201106",
    title = "Gradient-dependent density functionals of the Perdew-{Burke}-Ernzerhof type for atoms, molecules, and solids",
    url = "http://dx.doi.org/10.1103/physrevb.79.201106",
    journal = "Phys. Rev. B",
    issn = "1098-0121, 1550-235X",
    number = "20",
    month = "May",
    volume = "79",
    source = "Crossref",
    year = "2009"
}

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Peng2018

Wanyue Peng, Guido Petretto, Gian-Marco Rignanese, Geoffroy Hautier, Alexandra Zevalkink
An Unlikely Route to Low Lattice Thermal Conductivity: Small Atoms in a Simple Layered Structure
Joule 2, 1879-1893 (2018)
URL: http://dx.doi.org/10.1016/j.joule.2018.06.014
bibtex

@article{Peng2018,
    author = "Peng, Wanyue and Petretto, Guido and Rignanese, Gian-Marco and Hautier, Geoffroy and Zevalkink, Alexandra",
    doi = "10.1016/j.joule.2018.06.014",
    number = "9",
    pages = "1879-1893",
    source = "Crossref",
    url = "http://dx.doi.org/10.1016/j.joule.2018.06.014",
    volume = "2",
    journal = "Joule",
    publisher = "Elsevier BV",
    title = "An Unlikely Route to Low Lattice Thermal Conductivity: {Small} Atoms in a Simple Layered Structure",
    issn = "2542-4351",
    year = "2018",
    month = "September"
}

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Perdew1981

J. P. Perdew, Alex Zunger
Self-interaction correction to density-functional approximations for many-electron systems
Phys. Rev. B 23, 5048-5079 (1981)
URL: https://doi.org/10.1103/physrevb.23.5048
bibtex

@article{Perdew1981,
    author = "Perdew, J. P. and Zunger, Alex",
    doi = "10.1103/physrevb.23.5048",
    issn = "0163-1829",
    journal = "Phys. Rev. B",
    month = "May",
    number = "10",
    pages = "5048-5079",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Self-interaction correction to density-functional approximations for many-electron systems",
    url = "https://doi.org/10.1103/physrevb.23.5048",
    volume = "23",
    year = "1981"
}

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Perdew1986

John P. Perdew
Density-functional approximation for the correlation energy of the inhomogeneous electron gas
Phys. Rev. B 33, 8822-8824 (1986)
URL: http://dx.doi.org/10.1103/physrevb.33.8822
bibtex

@article{Perdew1986,
    author = "Perdew, John P.",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevb.33.8822",
    title = "Density-functional approximation for the correlation energy of the inhomogeneous electron gas",
    url = "http://dx.doi.org/10.1103/physrevb.33.8822",
    journal = "Phys. Rev. B",
    issn = "0163-1829",
    number = "12",
    month = "June",
    volume = "33",
    source = "Crossref",
    year = "1986",
    pages = "8822-8824"
}

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Perdew1986a

John P. Perdew, Wang Yue
Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation
Phys. Rev. B 33, 8800-8802 (1986)
URL: http://dx.doi.org/10.1103/physrevb.33.8800
bibtex

@article{Perdew1986a,
    author = "Perdew, John P. and Yue, Wang",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevb.33.8800",
    title = "Accurate and simple density functional for the electronic exchange energy: {Generalized} gradient approximation",
    url = "http://dx.doi.org/10.1103/physrevb.33.8800",
    journal = "Phys. Rev. B",
    issn = "0163-1829",
    number = "12",
    month = "June",
    volume = "33",
    source = "Crossref",
    year = "1986",
    pages = "8800-8802"
}

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Perdew1992

John P. Perdew, J. A. Chevary, S. H. Vosko, Koblar A. Jackson, Mark R. Pederson, D. J. Singh, Carlos Fiolhais
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
Phys. Rev. B 46, 6671-6687 (1992)
URL: http://dx.doi.org/10.1103/physrevb.46.6671
bibtex

@article{Perdew1992,
    author = "Perdew, John P. and Chevary, J. A. and Vosko, S. H. and Jackson, Koblar A. and Pederson, Mark R. and Singh, D. J. and Fiolhais, Carlos",
    doi = "10.1103/physrevb.46.6671",
    number = "11",
    pages = "6671-6687",
    source = "Crossref",
    url = "http://dx.doi.org/10.1103/physrevb.46.6671",
    volume = "46",
    journal = "Phys. Rev. B",
    publisher = "American Physical Society (APS)",
    title = "Atoms, molecules, solids, and surfaces: {Applications} of the generalized gradient approximation for exchange and correlation",
    issn = "0163-1829, 1095-3795",
    year = "1992",
    month = "September"
}

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Perdew1992a

John P. Perdew, Yue Wang
Accurate and simple analytic representation of the electron-gas correlation energy
Phys. Rev. B 45, 13244-13249 (1992)
URL: http://dx.doi.org/10.1103/physrevb.45.13244
bibtex

@article{Perdew1992a,
    author = "Perdew, John P. and Wang, Yue",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevb.45.13244",
    title = "Accurate and simple analytic representation of the electron-gas correlation energy",
    url = "http://dx.doi.org/10.1103/physrevb.45.13244",
    journal = "Phys. Rev. B",
    issn = "0163-1829, 1095-3795",
    number = "23",
    month = "June",
    volume = "45",
    source = "Crossref",
    year = "1992",
    pages = "13244-13249"
}

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Perdew1993

John P. Perdew, J. A. Chevary, S. H. Vosko, Koblar A. Jackson, Mark R. Pederson, D. J. Singh, Carlos Fiolhais
Erratum: Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
Phys. Rev. B 48, 4978-4978 (1993)
URL: http://dx.doi.org/10.1103/physrevb.48.4978.2
bibtex

@article{Perdew1993,
    author = "Perdew, John P. and Chevary, J. A. and Vosko, S. H. and Jackson, Koblar A. and Pederson, Mark R. and Singh, D. J. and Fiolhais, Carlos",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevb.48.4978.2",
    title = "Erratum: {Atoms,} molecules, solids, and surfaces: {Applications} of the generalized gradient approximation for exchange and correlation",
    url = "http://dx.doi.org/10.1103/physrevb.48.4978.2",
    journal = "Phys. Rev. B",
    issn = "0163-1829, 1095-3795",
    number = "7",
    month = "August",
    volume = "48",
    source = "Crossref",
    year = "1993",
    pages = "4978-4978"
}

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Perdew1996

John P. Perdew, Kieron Burke, Matthias Ernzerhof
Generalized Gradient Approximation Made Simple
Phys. Rev. Lett. 77, 3865-3868 (1996)
URL: http://dx.doi.org/10.1103/physrevlett.77.3865
bibtex

@article{Perdew1996,
    author = "Perdew, John P. and Burke, Kieron and Ernzerhof, Matthias",
    doi = "10.1103/physrevlett.77.3865",
    number = "18",
    pages = "3865-3868",
    source = "Crossref",
    url = "http://dx.doi.org/10.1103/physrevlett.77.3865",
    volume = "77",
    journal = "Phys. Rev. Lett.",
    publisher = "American Physical Society (APS)",
    title = "Generalized Gradient Approximation Made Simple",
    issn = "0031-9007, 1079-7114",
    year = "1996",
    month = "October"
}

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Perdew1997

John P. Perdew, Kieron Burke, Matthias Ernzerhof
Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
Phys. Rev. Lett. 78, 1396-1396 (1997)
URL: http://dx.doi.org/10.1103/physrevlett.78.1396
bibtex

@article{Perdew1997,
    author = "Perdew, John P. and Burke, Kieron and Ernzerhof, Matthias",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevlett.78.1396",
    title = "Generalized Gradient Approximation Made Simple {[Phys.} Rev. Lett. 77, 3865 (1996)]",
    url = "http://dx.doi.org/10.1103/physrevlett.78.1396",
    journal = "Phys. Rev. Lett.",
    issn = "0031-9007, 1079-7114",
    number = "7",
    month = "February",
    volume = "78",
    source = "Crossref",
    year = "1997",
    pages = "1396-1396"
}

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Perdew2004

John P. Perdew, Jianmin Tao, Viktor N. Staroverov, Gustavo E. Scuseria
Meta-generalized gradient approximation: Explanation of a realistic nonempirical density functional
The Journal of Chemical Physics 120, 6898-6911 (2004)
URL: http://dx.doi.org/10.1063/1.1665298
bibtex

@article{Perdew2004,
    author = "Perdew, John P. and Tao, Jianmin and Staroverov, Viktor N. and Scuseria, Gustavo E.",
    publisher = "AIP Publishing",
    doi = "10.1063/1.1665298",
    title = "Meta-generalized gradient approximation: {Explanation} of a realistic nonempirical density functional",
    url = "http://dx.doi.org/10.1063/1.1665298",
    journal = "The Journal of Chemical Physics",
    issn = "0021-9606, 1089-7690",
    number = "15",
    month = "April",
    volume = "120",
    source = "Crossref",
    year = "2004",
    pages = "6898-6911"
}

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Perdew2008

John P. Perdew, Adrienn Ruzsinszky, Gábor I. Csonka, Oleg A. Vydrov, Gustavo E. Scuseria, Lucian A. Constantin, Xiaolan Zhou, Kieron Burke
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
Phys. Rev. Lett. 100, (2008)
URL: http://dx.doi.org/10.1103/physrevlett.100.136406
bibtex

@article{Perdew2008,
    author = "Perdew, John P. and Ruzsinszky, Adrienn and Csonka, Gábor I. and Vydrov, Oleg A. and Scuseria, Gustavo E. and Constantin, Lucian A. and Zhou, Xiaolan and Burke, Kieron",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevlett.100.136406",
    title = "Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces",
    url = "http://dx.doi.org/10.1103/physrevlett.100.136406",
    journal = "Phys. Rev. Lett.",
    issn = "0031-9007, 1079-7114",
    number = "13",
    month = "April",
    volume = "100",
    source = "Crossref",
    year = "2008"
}

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Perrot1979

F. Perrot
Gradient correction to the statistical electronic free energy at nonzero temperatures: Application to equation-of-state calculations
Phys. Rev. A 20, 586-594 (1979)
URL: https://doi.org/10.1103/physreva.20.586
bibtex

@article{Perrot1979,
    author = "Perrot, F.",
    doi = "10.1103/physreva.20.586",
    issn = "0556-2791",
    journal = "Phys. Rev. A",
    month = "August",
    number = "2",
    pages = "586-594",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Gradient correction to the statistical electronic free energy at nonzero temperatures: {Application} to equation-of-state calculations",
    url = "https://doi.org/10.1103/physreva.20.586",
    volume = "20",
    year = "1979"
}

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Petersilka1996

M. Petersilka, U. J. Gossmann, E. K. U. Gross
Excitation Energies from Time-Dependent Density-Functional Theory
Phys. Rev. Lett. 76, 1212–1215 (1996)
URL: https://link.aps.org/doi/10.1103/PhysRevLett.76.1212
bibtex

@article{Petersilka1996,
    author = "Petersilka, M. and Gossmann, U. J. and Gross, E. K. U.",
    title = "Excitation Energies from Time-Dependent Density-Functional Theory",
    journal = "Phys. Rev. Lett.",
    volume = "76",
    issue = "8",
    pages = "1212--1215",
    numpages = "0",
    year = "1996",
    month = "Feb",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevLett.76.1212",
    url = "https://link.aps.org/doi/10.1103/PhysRevLett.76.1212"
}

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Petretto2018

Guido Petretto, Xavier Gonze, Geoffroy Hautier, Gian-Marco Rignanese
Convergence and pitfalls of density functional perturbation theory phonons calculations from a high-throughput perspective
Computational Materials Science 144, 331-337 (2018)
URL: http://dx.doi.org/10.1016/j.commatsci.2017.12.040
bibtex

@article{Petretto2018,
    author = "Petretto, Guido and Gonze, Xavier and Hautier, Geoffroy and Rignanese, Gian-Marco",
    doi = "10.1016/j.commatsci.2017.12.040",
    pages = "331-337",
    source = "Crossref",
    url = "http://dx.doi.org/10.1016/j.commatsci.2017.12.040",
    volume = "144",
    journal = "Computational Materials Science",
    publisher = "Elsevier BV",
    title = "Convergence and pitfalls of density functional perturbation theory phonons calculations from a high-throughput perspective",
    issn = "0927-0256",
    year = "2018",
    month = "March"
}

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Petretto2018a

Guido Petretto, Shyam Dwaraknath, Henrique P.C. Miranda, Donald Winston, Matteo Giantomassi, Michiel J. van Setten, Xavier Gonze, Kristin A. Persson, Geoffroy Hautier, Gian-Marco Rignanese
High-throughput density-functional perturbation theory phonons for inorganic materials
Sci. Data 5, 180065 (2018)
URL: http://dx.doi.org/10.1038/sdata.2018.65
bibtex

@article{Petretto2018a,
    author = "Petretto, Guido and Dwaraknath, Shyam and P.C. Miranda, Henrique and Winston, Donald and Giantomassi, Matteo and van Setten, Michiel J. and Gonze, Xavier and Persson, Kristin A. and Hautier, Geoffroy and Rignanese, Gian-Marco",
    doi = "10.1038/sdata.2018.65",
    pages = "180065",
    source = "Crossref",
    url = "http://dx.doi.org/10.1038/sdata.2018.65",
    volume = "5",
    journal = "Sci. Data",
    publisher = "Springer Nature",
    title = "High-throughput density-functional perturbation theory phonons for inorganic materials",
    issn = "2052-4463",
    year = "2018",
    month = "May"
}

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Petrilli1998

Helena M. Petrilli, Peter E. Blöchl, Peter Blaha, Karlheinz Schwarz
Electric-field-gradient calculations using the projector augmented wave method
Phys. Rev. B 57, 14690-14697 (1998)
URL: https://doi.org/10.1103/physrevb.57.14690
bibtex

@article{Petrilli1998,
    author = "Petrilli, Helena M. and Blöchl, Peter E. and Blaha, Peter and Schwarz, Karlheinz",
    doi = "10.1103/physrevb.57.14690",
    issn = "0163-1829, 1095-3795",
    journal = "Phys. Rev. B",
    month = "June",
    number = "23",
    pages = "14690-14697",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Electric-field-gradient calculations using the projector augmented wave method",
    url = "https://doi.org/10.1103/physrevb.57.14690",
    volume = "57",
    year = "1998"
}

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Peverati2011

Roberto Peverati, Yan Zhao, Donald G. Truhlar
Generalized Gradient Approximation That Recovers the Second-Order Density-Gradient Expansion with Optimized Across-the-Board Performance
J. Phys. Chem. Lett. 2, 1991-1997 (2011)
URL: http://dx.doi.org/10.1021/jz200616w
bibtex

@article{Peverati2011,
    author = "Peverati, Roberto and Zhao, Yan and Truhlar, Donald G.",
    publisher = "American Chemical Society (ACS)",
    doi = "10.1021/jz200616w",
    title = "Generalized Gradient Approximation That Recovers the Second-Order Density-Gradient Expansion with Optimized Across-the-Board Performance",
    url = "http://dx.doi.org/10.1021/jz200616w",
    journal = "J. Phys. Chem. Lett.",
    issn = "1948-7185",
    number = "16",
    month = "July",
    volume = "2",
    source = "Crossref",
    year = "2011",
    pages = "1991-1997"
}

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Peverati2011a

Roberto Peverati, Donald G. Truhlar
Communication: A global hybrid generalized gradient approximation to the exchange-correlation functional that satisfies the second-order density-gradient constraint and has broad applicability in chemistry
J. Chem. Phys. 135, 191102 (2011)
URL: http://dx.doi.org/10.1063/1.3663871
bibtex

@article{Peverati2011a,
    author = "Peverati, Roberto and Truhlar, Donald G.",
    publisher = "AIP Publishing",
    doi = "10.1063/1.3663871",
    title = "Communication: {A} global hybrid generalized gradient approximation to the exchange-correlation functional that satisfies the second-order density-gradient constraint and has broad applicability in chemistry",
    url = "http://dx.doi.org/10.1063/1.3663871",
    journal = "J. Chem. Phys.",
    issn = "0021-9606, 1089-7690",
    number = "19",
    month = "November",
    volume = "135",
    source = "Crossref",
    year = "2011",
    pages = "191102"
}

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Philipp1963

H. R. Philipp, H. Ehrenreich
Optical Properties of Semiconductors
Phys. Rev. 129, 1550-1560 (1963)
URL: https://doi.org/10.1103/physrev.129.1550
bibtex

@article{Philipp1963,
    author = "Philipp, H. R. and Ehrenreich, H.",
    title = "Optical Properties of Semiconductors",
    journal = "Phys. Rev.",
    volume = "129",
    pages = "1550-1560",
    year = "1963",
    url = "https://doi.org/10.1103/physrev.129.1550",
    issn = "0031-899X",
    source = "Crossref",
    publisher = "American Physical Society (APS)",
    month = "February",
    doi = "10.1103/physrev.129.1550",
    number = "4"
}

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Pickard2001

Chris J. Pickard, Francesco Mauri
All-electron magnetic response with pseudopotentials: Nmr chemical shifts
Phys. Rev. B 63, 245101 (2001)
URL: https://doi.org/10.1103/physrevb.63.245101
bibtex

@article{Pickard2001,
    author = "Pickard, Chris J. and Mauri, Francesco",
    doi = "10.1103/physrevb.63.245101",
    issn = "0163-1829, 1095-3795",
    journal = "Phys. Rev. B",
    month = "May",
    number = "24",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "All-electron magnetic response with pseudopotentials: {Nmr} chemical shifts",
    url = "https://doi.org/10.1103/physrevb.63.245101",
    volume = "63",
    year = "2001",
    pages = "245101"
}

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Pickett1988

Warren E. Pickett, Henry Krakauer, Philip B. Allen
Smooth Fourier interpolation of periodic functions
Phys. Rev. B 38, 2721-2726 (1988)
URL: https://doi.org/10.1103/physrevb.38.2721
bibtex

@article{Pickett1988,
    author = "Pickett, Warren E. and Krakauer, Henry and Allen, Philip B.",
    doi = "10.1103/physrevb.38.2721",
    issn = "0163-1829",
    journal = "Phys. Rev. B",
    month = "August",
    number = "4",
    pages = "2721-2726",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Smooth {Fourier} interpolation of periodic functions",
    url = "https://doi.org/10.1103/physrevb.38.2721",
    volume = "38",
    year = "1988"
}

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Pickett1998

W. E. Pickett, S. C. Erwin, E. C. Ethridge
Reformulation of the $LDA+U$ method for a local-orbital basis
Phys. Rev. B 58, 1201–1209 (1998)
URL: https://link.aps.org/doi/10.1103/PhysRevB.58.1201
bibtex

@article{Pickett1998,
    author = "Pickett, W. E. and Erwin, S. C. and Ethridge, E. C.",
    title = "Reformulation of the ${LDA}+U$ method for a local-orbital basis",
    journal = "Phys. Rev. B",
    volume = "58",
    issue = "3",
    pages = "1201--1209",
    numpages = "0",
    year = "1998",
    month = "Jul",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.58.1201",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.58.1201"
}

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Ponce2014

S. Poncé, G. Antonius, P. Boulanger, E. Cannuccia, A. Marini, M. Côté, X. Gonze
Verification of first-principles codes: Comparison of total energies, phonon frequencies, electron–phonon coupling and zero-point motion correction to the gap between ABINIT and QE/Yambo
Computational Materials Science 83, 341-348 (2014)
URL: https://doi.org/10.1016/j.commatsci.2013.11.031
bibtex

@article{Ponce2014,
    author = "Poncé, S. and Antonius, G. and Boulanger, P. and Cannuccia, E. and Marini, A. and Côté, M. and Gonze, X.",
    doi = "10.1016/j.commatsci.2013.11.031",
    issn = "0927-0256",
    journal = "Computational Materials Science",
    month = "February",
    pages = "341-348",
    publisher = "Elsevier BV",
    source = "Crossref",
    title = "Verification of first-principles codes: {Comparison} of total energies, phonon frequencies, electron–phonon coupling and zero-point motion correction to the gap between {ABINIT} and {QE/Yambo}",
    url = "https://doi.org/10.1016/j.commatsci.2013.11.031",
    volume = "83",
    year = "2014"
}

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Ponce2014a

S. Poncé, G. Antonius, Y. Gillet, P. Boulanger, J. Laflamme Janssen, A. Marini, M. Côté, X. Gonze
Temperature dependence of electronic eigenenergies in the adiabatic harmonic approximation
Phys. Rev. B 90, 214304 (2014)
URL: https://doi.org/10.1103/physrevb.90.214304
bibtex

@article{Ponce2014a,
    author = "Poncé, S. and Antonius, G. and Gillet, Y. and Boulanger, P. and Laflamme Janssen, J. and Marini, A. and Côté, M. and Gonze, X.",
    doi = "10.1103/physrevb.90.214304",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "December",
    number = "21",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Temperature dependence of electronic eigenenergies in the adiabatic harmonic approximation",
    url = "https://doi.org/10.1103/physrevb.90.214304",
    volume = "90",
    year = "2014",
    pages = "214304"
}

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Ponce2015

S. Poncé, Y. Gillet, J. Laflamme Janssen, A. Marini, M. Verstraete, X. Gonze
Temperature dependence of the electronic structure of semiconductors and insulators
The Journal of Chemical Physics 143, 102813 (2015)
URL: https://doi.org/10.1063/1.4927081
bibtex

@article{Ponce2015,
    author = "Poncé, S. and Gillet, Y. and Laflamme Janssen, J. and Marini, A. and Verstraete, M. and Gonze, X.",
    doi = "10.1063/1.4927081",
    issn = "0021-9606, 1089-7690",
    journal = "The Journal of Chemical Physics",
    month = "September",
    number = "10",
    pages = "102813",
    publisher = "AIP Publishing",
    source = "Crossref",
    title = "Temperature dependence of the electronic structure of semiconductors and insulators",
    url = "https://doi.org/10.1063/1.4927081",
    volume = "143",
    year = "2015"
}

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Ponce2020

Samuel Ponc{'{e}}, Wenbin Li, Sven Reichardt, Feliciano Giustino
First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials
Reports on Progress in Physics 83, 036501 (2020)
URL: https://doi.org/10.1088%2F1361-6633%2Fab6a43
bibtex

@article{Ponce2020,
    author = "Ponc{\'{e}}, Samuel and Li, Wenbin and Reichardt, Sven and Giustino, Feliciano",
    doi = "10.1088/1361-6633/ab6a43",
    url = "https://doi.org/10.1088\%2F1361-6633\%2Fab6a43",
    year = "2020",
    month = "feb",
    publisher = "{IOP} Publishing",
    volume = "83",
    number = "3",
    pages = "036501",
    title = "First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials",
    journal = "Reports on Progress in Physics"
}

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Ponce2021

Samuel Poncé, Francesco Macheda, Elena Roxana Margine, Nicola Marzari, Nicola Bonini, Feliciano Giustino
First-principles predictions of Hall and drift mobilities in semiconductors
Physical Review Research 3, (2021)
URL: http://dx.doi.org/10.1103/PhysRevResearch.3.043022
bibtex

@article{Ponce2021,
    author = "Poncé, Samuel and Macheda, Francesco and Margine, Elena Roxana and Marzari, Nicola and Bonini, Nicola and Giustino, Feliciano",
    title = "First-principles predictions of Hall and drift mobilities in semiconductors",
    volume = "3",
    ISSN = "2643-1564",
    url = "http://dx.doi.org/10.1103/PhysRevResearch.3.043022",
    DOI = "10.1103/physrevresearch.3.043022",
    number = "4",
    journal = "Physical Review Research",
    publisher = "American Physical Society (APS)",
    year = "2021",
    month = "October"
}

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Ponce2023

Samuel Poncé, Miquel Royo, Massimiliano Stengel, Nicola Marzari, Marco Gibertini
Long-range electrostatic contribution to electron-phonon couplings and mobilities of two-dimensional and bulk materials
Physical Review B 107, (2023)
URL: http://dx.doi.org/10.1103/PhysRevB.107.155424
bibtex

@article{Ponce2023,
    author = "Poncé, Samuel and Royo, Miquel and Stengel, Massimiliano and Marzari, Nicola and Gibertini, Marco",
    title = "Long-range electrostatic contribution to electron-phonon couplings and mobilities of two-dimensional and bulk materials",
    volume = "107",
    ISSN = "2469-9969",
    url = "http://dx.doi.org/10.1103/PhysRevB.107.155424",
    DOI = "10.1103/physrevb.107.155424",
    number = "15",
    journal = "Physical Review B",
    publisher = "American Physical Society (APS)",
    year = "2023",
    month = "April"
}

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Popescu2010

Voicu Popescu, Alex Zunger
Effective Band Structure of Random Alloys
Phys. Rev. Lett. 104, 236403 (2010)
URL: https://doi.org/10.1103/physrevlett.104.236403
bibtex

@article{Popescu2010,
    author = "Popescu, Voicu and Zunger, Alex",
    doi = "10.1103/physrevlett.104.236403",
    issn = "0031-9007, 1079-7114",
    journal = "Phys. Rev. Lett.",
    month = "June",
    number = "23",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Effective Band Structure of Random Alloys",
    url = "https://doi.org/10.1103/physrevlett.104.236403",
    volume = "104",
    year = "2010",
    pages = "236403"
}

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Popescu2012

Voicu Popescu, Alex Zunger
Extracting E versus k⃗ effective band structure from supercell calculations on alloys and impurities
Phys. Rev. B 85, 085201 (2012)
URL: https://doi.org/10.1103/physrevb.85.085201
bibtex

@article{Popescu2012,
    author = "Popescu, Voicu and Zunger, Alex",
    doi = "10.1103/physrevb.85.085201",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "February",
    number = "8",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Extracting E versus k⃗ effective band structure from supercell calculations on alloys and impurities",
    url = "https://doi.org/10.1103/physrevb.85.085201",
    volume = "85",
    year = "2012",
    pages = "085201"
}

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Pouillon2011

Yann Pouillon, Jean-Michel Beuken, Thierry Deutsch, Marc Torrent, Xavier Gonze
Organizing Software Growth and Distributed Development: The Case of Abinit
Comput. Sci. Eng. 13, 62-69 (2011)
URL: https://doi.org/10.1109/mcse.2011.13
bibtex

@article{Pouillon2011,
    author = "Pouillon, Yann and Beuken, Jean-Michel and Deutsch, Thierry and Torrent, Marc and Gonze, Xavier",
    doi = "10.1109/mcse.2011.13",
    issn = "1521-9615",
    journal = "Comput. Sci. Eng.",
    month = "January",
    number = "1",
    pages = "62-69",
    publisher = "Institute of Electrical and Electronics Engineers (IEEE)",
    source = "Crossref",
    title = "Organizing Software Growth and Distributed Development: {The} Case of Abinit",
    url = "https://doi.org/10.1109/mcse.2011.13",
    volume = "13",
    year = "2011"
}

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Profeta2003

Mickael Profeta, Francesco Mauri, Chris J. Pickard
Accurate First Principles Prediction of $^1$$^7$O NMR Parameters in SiO$_2$ : Assignment of the Zeolite Ferrierite Spectrum
J. Am. Chem. Soc. 125, 541-548 (2003)
URL: https://doi.org/10.1021/ja027124r
bibtex

@article{Profeta2003,
    author = "Profeta, Mickael and Mauri, Francesco and Pickard, Chris J.",
    doi = "9.1021/ja027124r",
    issn = "0002-7863, 1520-5126",
    journal = "J. Am. Chem. Soc.",
    month = "January",
    number = "2",
    pages = "541-548",
    publisher = "American Chemical Society (ACS)",
    source = "Crossref",
    title = "Accurate First Principles Prediction of $^1$$^7$O NMR Parameters in SiO$\_2$ : Assignment of the Zeolite Ferrierite Spectrum",
    url = "https://doi.org/10.1021/ja027124r",
    volume = "125",
    year = "2003"
}

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Prokhorenko2018

S. Prokhorenko, K. Kalke, Y. Nahas, L. Bellaiche
Large scale hybrid Monte Carlo simulations for structure and property prediction
npj Comput. Mater. 4, 80 (2018)
URL: https://doi.org/10.1038/s41524-018-0137-0
bibtex

@article{Prokhorenko2018,
    author = "Prokhorenko, S. and Kalke, K. and Nahas, Y. and Bellaiche, L.",
    title = "Large scale hybrid Monte Carlo simulations for structure and property prediction",
    journal = "npj Comput. Mater.",
    year = "2018",
    pages = "80",
    volume = "4",
    url = "https://doi.org/10.1038/s41524-018-0137-0"
}

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Proynov1994

Emil I. Proynov, Dennis R. Salahub
Simple but efficient correlation functional from a model pair-correlation function
Phys. Rev. B 49, 7874-7886 (1994)
URL: http://dx.doi.org/10.1103/physrevb.49.7874
bibtex

@article{Proynov1994,
    author = "Proynov, Emil I. and Salahub, Dennis R.",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevb.49.7874",
    title = "Simple but efficient correlation functional from a model pair-correlation function",
    url = "http://dx.doi.org/10.1103/physrevb.49.7874",
    journal = "Phys. Rev. B",
    issn = "0163-1829, 1095-3795",
    number = "12",
    month = "March",
    volume = "49",
    source = "Crossref",
    year = "1994",
    pages = "7874-7886"
}

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Puska1994

M. J. Puska, R. M. Nieminen
Theory of positrons in solids and on solid surfaces
Rev. Mod. Phys. 66, 841-897 (1994)
URL: https://doi.org/10.1103/revmodphys.66.841
bibtex

@article{Puska1994,
    author = "Puska, M. J. and Nieminen, R. M.",
    doi = "10.1103/revmodphys.66.841",
    issn = "0034-6861, 1539-0756",
    journal = "Rev. Mod. Phys.",
    month = "July",
    number = "3",
    pages = "841-897",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Theory of positrons in solids and on solid surfaces",
    url = "https://doi.org/10.1103/revmodphys.66.841",
    volume = "66",
    year = "1994"
}

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Puska1995

M. J. Puska, Ari P. Seitsonen, R. M. Nieminen
Electron-positron Car-Parrinello methods: Self-consistent treatment of charge densities and ionic relaxations
Phys. Rev. B 52, 10947-10961 (1995)
URL: https://doi.org/10.1103/physrevb.52.10947
bibtex

@article{Puska1995,
    author = "Puska, M. J. and Seitsonen, Ari P. and Nieminen, R. M.",
    doi = "10.1103/physrevb.52.10947",
    issn = "0163-1829, 1095-3795",
    journal = "Phys. Rev. B",
    month = "October",
    number = "15",
    pages = "10947-10961",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Electron-positron Car-Parrinello methods: {{Self}-consistent} treatment of charge densities and ionic relaxations",
    url = "https://doi.org/10.1103/physrevb.52.10947",
    volume = "52",
    year = "1995"
}

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Pyykko2008

Pekka Pyykkö
Year-2008 nuclear quadrupole moments
Mol. Phys. 106, 1965-1974 (2008)
URL: https://doi.org/10.1080/00268970802018367
bibtex

@article{Pyykko2008,
    author = "Pyykkö, Pekka",
    title = "Year-2008 nuclear quadrupole moments",
    journal = "Mol. Phys.",
    year = "2008",
    volume = "106",
    pages = "1965-1974",
    publisher = "Informa UK Limited",
    number = "16-18",
    month = "August",
    doi = "10.1080/00268970802018367",
    source = "Crossref",
    url = "https://doi.org/10.1080/00268970802018367",
    issn = "0026-8976, 1362-3028"
}

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Quigley2004

D. Quigley, M. I. J. Probert
Langevin dynamics in constant pressure extended systems
The Journal of Chemical Physics 120, 11432-11441 (2004)
URL: https://doi.org/10.1063/1.1755657
bibtex

@article{Quigley2004,
    author = "Quigley, D. and Probert, M. I. J.",
    title = "Langevin dynamics in constant pressure extended systems",
    journal = "The Journal of Chemical Physics",
    volume = "120",
    number = "24",
    pages = "11432-11441",
    year = "2004",
    doi = "10.1063/1.1755657",
    URL = "https://doi.org/10.1063/1.1755657"
}

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Quigley2005

D. Quigley, M.I.J. Probert
Constant pressure Langevin dynamics: theory and application
Computer Physics Communications 169, 322 - 325 (2005)
URL: http://www.sciencedirect.com/science/article/pii/S0010465505001694
bibtex

@article{Quigley2005,
    author = "Quigley, D. and Probert, M.I.J.",
    title = "Constant pressure Langevin dynamics: theory and application",
    journal = "Computer Physics Communications",
    volume = "169",
    number = "1",
    pages = "322 - 325",
    year = "2005",
    note = "Proceedings of the Europhysics Conference on Computational Physics 2004",
    issn = "0010-4655",
    doi = "https://doi.org/10.1016/j.cpc.2005.03.072",
    url = "http://www.sciencedirect.com/science/article/pii/S0010465505001694"
}

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Rabe1995

K. M. Rabe, U. V. Waghmare
Localized basis for effective lattice Hamiltonians: Lattice Wannier functions
Phys. Rev. B 52, 13236–13246 (1995)
URL: https://link.aps.org/doi/10.1103/PhysRevB.52.13236
bibtex

@article{Rabe1995,
    author = "Rabe, K. M. and Waghmare, U. V.",
    title = "{Localized basis for effective lattice Hamiltonians: Lattice Wannier functions}",
    journal = "Phys. Rev. B",
    volume = "52",
    issue = "18",
    pages = "13236--13246",
    numpages = "0",
    year = "1995",
    month = "Nov",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.52.13236",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.52.13236"
}

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Ragot2004

Sébastien Ragot, Pietro Cortona
Correlation energy of many-electron systems: A modified Colle–Salvetti approach
J. Chem. Phys. 121, 7671 (2004)
URL: http://dx.doi.org/10.1063/1.1792153
bibtex

@article{Ragot2004,
    author = "Ragot, Sébastien and Cortona, Pietro",
    publisher = "AIP Publishing",
    doi = "10.1063/1.1792153",
    title = "Correlation energy of many-electron systems: {A} modified Colle--Salvetti approach",
    url = "http://dx.doi.org/10.1063/1.1792153",
    journal = "J. Chem. Phys.",
    issn = "0021-9606",
    number = "16",
    volume = "121",
    source = "Crossref",
    year = "2004",
    pages = "7671"
}

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Rangel2016

T. Rangel, D. Caliste, L. Genovese, M. Torrent
A wavelet-based Projector Augmented-Wave (PAW) method: Reaching frozen-core all-electron precision with a systematic, adaptive and localized wavelet basis set
Comput. Phys. Commun. 208, 1-8 (2016)
URL: https://doi.org/10.1016/j.cpc.2016.06.012
bibtex

@article{Rangel2016,
    author = "Rangel, T. and Caliste, D. and Genovese, L. and Torrent, M.",
    doi = "10.1016/j.cpc.2016.06.012",
    issn = "0010-4655",
    journal = "Comput. Phys. Commun.",
    month = "November",
    pages = "1-8",
    publisher = "Elsevier BV",
    source = "Crossref",
    title = "A wavelet-based Projector Augmented-Wave {(PAW)} method: {Reaching} frozen-core all-electron precision with a systematic, adaptive and localized wavelet basis set",
    url = "https://doi.org/10.1016/j.cpc.2016.06.012",
    volume = "208",
    year = "2016"
}

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Rangel2020

Tonatiuh Rangel, Mauro Del Ben, Daniele Varsano, Gabriel Antonius, Fabien Bruneval, Felipe H. da Jornada, Michiel J. van Setten, Okan K. Orhan, David D. O’Regan, Andrew Canning, Andrea Ferretti, Andrea Marini, Gian-Marco Rignanese, Jack Deslippe, Steven G. Louie, Jeffrey B. Neaton
Reproducibility in G0W0 calculations for solids
Computer Physics Communications 255, 107242 (2020)

bibtex

@article{Rangel2020,
    author = "Rangel, Tonatiuh and Ben, Mauro Del and Varsano, Daniele and Antonius, Gabriel and Bruneval, Fabien and da Jornada, Felipe H. and van Setten, Michiel J. and Orhan, Okan K. and O'Regan, David D. and Canning, Andrew and Ferretti, Andrea and Marini, Andrea and Rignanese, Gian-Marco and Deslippe, Jack and Louie, Steven G. and Neaton, Jeffrey B.",
    journal = "Computer Physics Communications",
    pages = "107242",
    title = "Reproducibility in G0W0 calculations for solids",
    volume = "255",
    year = "2020"
}

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Rappe1990

Andrew M. Rappe, Karin M. Rabe, Efthimios Kaxiras, J. D. Joannopoulos
Optimized pseudopotentials
Phys. Rev. B 41, 1227-1230 (1990)
URL: https://doi.org/10.1103/physrevb.41.1227
bibtex

@article{Rappe1990,
    author = "Rappe, Andrew M. and Rabe, Karin M. and Kaxiras, Efthimios and Joannopoulos, J. D.",
    doi = "10.1103/physrevb.41.1227",
    issn = "0163-1829, 1095-3795",
    journal = "Phys. Rev. B",
    month = "January",
    number = "2",
    pages = "1227-1230",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Optimized pseudopotentials",
    url = "https://doi.org/10.1103/physrevb.41.1227",
    volume = "41",
    year = "1990"
}

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Rasanen2010

E. Räsänen, S. Pittalis, C. R. Proetto
Universal correction for the Becke–Johnson exchange potential
The Journal of Chemical Physics 132, 044112 (2010)
URL: http://dx.doi.org/10.1063/1.3300063
bibtex

@article{Rasanen2010,
    author = "Räsänen, E. and Pittalis, S. and Proetto, C. R.",
    publisher = "AIP Publishing",
    doi = "10.1063/1.3300063",
    title = "Universal correction for the Becke--{Johnson} exchange potential",
    url = "http://dx.doi.org/10.1063/1.3300063",
    journal = "The Journal of Chemical Physics",
    issn = "0021-9606, 1089-7690",
    number = "4",
    month = "January",
    volume = "132",
    source = "Crossref",
    year = "2010",
    pages = "044112"
}

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Rauch2011

Christian Rauch, Ilja Makkonen, Filip Tuomisto
Identifying vacancy complexes in compound semiconductors with positron annihilation spectroscopy: A case study of InN
Phys. Rev. B 84, 125201 (2011)
URL: https://doi.org/10.1103/physrevb.84.125201
bibtex

@article{Rauch2011,
    author = "Rauch, Christian and Makkonen, Ilja and Tuomisto, Filip",
    doi = "10.1103/physrevb.84.125201",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "September",
    number = "12",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Identifying vacancy complexes in compound semiconductors with positron annihilation spectroscopy: {A} case study of {InN}",
    url = "https://doi.org/10.1103/physrevb.84.125201",
    volume = "84",
    year = "2011",
    pages = "125201"
}

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Reckien2012

Werner Reckien, Florian Janetzko, Michael F. Peintinger, Thomas Bredow
Implementation of Empirical Dispersion Corrections to Density Functional Theory for Periodic Systems
J. Comp. Chem. 33, 2023 (2012)

bibtex

@article{Reckien2012,
    Author = "Reckien, Werner and Janetzko, Florian and Peintinger, Michael F. and Bredow, Thomas",
    Journal = "J. Comp. Chem.",
    Pages = "2023",
    Title = "Implementation of Empirical Dispersion Corrections to Density Functional Theory for Periodic Systems",
    Volume = "33",
    Year = "2012"
}

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Resta1994

Raffaele Resta
Macroscopic polarization in crystalline dielectrics: The geometric phase approach
Rev. Mod. Phys. 66, 899-915 (1994)
URL: https://doi.org/10.1103/revmodphys.66.899
bibtex

@article{Resta1994,
    author = "Resta, Raffaele",
    doi = "10.1103/revmodphys.66.899",
    issn = "0034-6861, 1539-0756",
    journal = "Rev. Mod. Phys.",
    month = "July",
    number = "3",
    pages = "899-915",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Macroscopic polarization in crystalline dielectrics: {The} geometric phase approach",
    url = "https://doi.org/10.1103/revmodphys.66.899",
    volume = "66",
    year = "1994"
}

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Restrepo2009

O. D. Restrepo, K. Varga, S. T. Pantelides
First-principles calculations of electron mobilities in silicon: Phonon and Coulomb scattering
Appl. Phys. Lett. 94, 212103 (2009)
URL: https://doi.org/10.1063/1.3147189
bibtex

@article{Restrepo2009,
    author = "Restrepo, O. D. and Varga, K. and Pantelides, S. T.",
    doi = "10.1063/1.3147189",
    issn = "0003-6951, 1077-3118",
    journal = "Appl. Phys. Lett.",
    month = "May",
    number = "21",
    pages = "212103",
    publisher = "AIP Publishing",
    source = "Crossref",
    title = "First-principles calculations of electron mobilities in silicon: {Phonon} and Coulomb scattering",
    url = "https://doi.org/10.1063/1.3147189",
    volume = "94",
    year = "2009"
}

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Ricci2019

Fabio Ricci, Sergei Prokhorenko, Marc Torrent, Matthieu J. Verstraete, Eric Bousquet
Density functional perturbation theory within noncollinear magnetism
Phys. Rev. B 99, 184404 (2019)
URL: https://link.aps.org/doi/10.1103/PhysRevB.99.184404
bibtex

@article{Ricci2019,
    author = "Ricci, Fabio and Prokhorenko, Sergei and Torrent, Marc and Verstraete, Matthieu J. and Bousquet, Eric",
    title = "Density functional perturbation theory within noncollinear magnetism",
    journal = "Phys. Rev. B",
    volume = "99",
    issue = "18",
    pages = "184404",
    numpages = "11",
    year = "2019",
    month = "May",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.99.184404",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.99.184404"
}

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Rieger1999

Martin M. Rieger, L. Steinbeck, I.D. White, H.N. Rojas, R.W. Godby
The GW space-time method for the self-energy of large systems
Comput. Phys. Commun. 117, 211-228 (1999)
URL: https://doi.org/10.1016/s0010-4655(98)00174-x
bibtex

@article{Rieger1999,
    author = "Rieger, Martin M. and Steinbeck, L. and White, I.D. and Rojas, H.N. and Godby, R.W.",
    doi = "10.1016/s0010-4655(98)00174-x",
    issn = "0010-4655",
    journal = "Comput. Phys. Commun.",
    month = "March",
    number = "3",
    pages = "211-228",
    publisher = "Elsevier BV",
    source = "Crossref",
    title = "The {GW} space-time method for the self-energy of large systems",
    url = "https://doi.org/10.1016/s0010-4655(98)00174-x",
    volume = "117",
    year = "1999"
}

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Rigamonti2015

Santiago Rigamonti, Silvana Botti, Val'erie Veniard, Claudia Draxl, Lucia Reining, Francesco Sottile
Estimating Excitonic Effects in the Absorption Spectra of Solids: Problems and Insight from a Guided Iteration Scheme
Phys. Rev. Lett. 114, 146402 (2015)
URL: https://link.aps.org/doi/10.1103/PhysRevLett.114.146402
bibtex

@article{Rigamonti2015,
    author = "Rigamonti, Santiago and Botti, Silvana and Veniard, Val\'erie and Draxl, Claudia and Reining, Lucia and Sottile, Francesco",
    title = "Estimating Excitonic Effects in the Absorption Spectra of Solids: Problems and Insight from a Guided Iteration Scheme",
    journal = "Phys. Rev. Lett.",
    volume = "114",
    issue = "14",
    pages = "146402",
    numpages = "5",
    year = "2015",
    month = "Apr",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevLett.114.146402",
    url = "https://link.aps.org/doi/10.1103/PhysRevLett.114.146402"
}

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Rocca2008

Dario Rocca, Ralph Gebauer, Yousef Saad, Stefano Baroni
Turbo charging time-dependent density-functional theory with Lanczos chains
J. Chem. Phys. 128, 154105 (2008)
URL: http://dx.doi.org/10.1063/1.2899649
bibtex

@article{Rocca2008,
    author = "Rocca, Dario and Gebauer, Ralph and Saad, Yousef and Baroni, Stefano",
    doi = "10.1063/1.2899649",
    number = "15",
    pages = "154105",
    source = "Crossref",
    url = "http://dx.doi.org/10.1063/1.2899649",
    volume = "128",
    journal = "J. Chem. Phys.",
    publisher = "AIP Publishing",
    title = "Turbo charging time-dependent density-functional theory with Lanczos chains",
    issn = "0021-9606, 1089-7690",
    year = "2008",
    month = "April"
}

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Rohlfing2000

Michael Rohlfing, Steven G. Louie
Electron-hole excitations and optical spectra from first principles
Phys. Rev. B 62, 4927-4944 (2000)
URL: https://doi.org/10.1103/physrevb.62.4927
bibtex

@article{Rohlfing2000,
    author = "Rohlfing, Michael and Louie, Steven G.",
    doi = "10.1103/physrevb.62.4927",
    issn = "0163-1829, 1095-3795",
    journal = "Phys. Rev. B",
    month = "August",
    number = "8",
    pages = "4927-4944",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Electron-hole excitations and optical spectra from first principles",
    url = "https://doi.org/10.1103/physrevb.62.4927",
    volume = "62",
    year = "2000"
}

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Romanperez2009

Guillermo Román-Pérez, José M. Soler
Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes
Phys. Rev. Lett. 103, 096102 (2009)
URL: https://doi.org/10.1103/physrevlett.103.096102
bibtex

@article{Romanperez2009,
    author = "Román-Pérez, Guillermo and Soler, José M.",
    doi = "10.1103/physrevlett.103.096102",
    issn = "0031-9007, 1079-7114",
    journal = "Phys. Rev. Lett.",
    month = "August",
    number = "9",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Efficient Implementation of a van der Waals Density Functional: {Application} to Double-Wall Carbon Nanotubes",
    url = "https://doi.org/10.1103/physrevlett.103.096102",
    volume = "103",
    year = "2009",
    pages = "096102"
}

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Romero2020

Aldo H. Romero, Douglas C. Allan, Bernard Amadon, Gabriel Antonius, Thomas Applencourt, Lucas Baguet, Jordan Bieder, Fran{\c c}ois Bottin, Johann Bouchet, Eric Bousquet, Fabien Bruneval, Guillaume Brunin, Damien Caliste, Michel C{^o}t{'e}, Jules Denier, Cyrus Dreyer, Philippe Ghosez, Matteo Giantomassi, Yannick Gillet, Olivier Gingras, Donald R. Hamann, Geoffroy Hautier, Fran{\c c}ois Jollet, G{'e}rald Jomard, Alexandre Martin, Henrique P. C. Miranda, Francesco Naccarato, Guido Petretto, Nicholas A. Pike, Valentin Planes, Sergei Prokhorenko, Tonatiuh Rangel, Fabio Ricci, Gian-Marco Rignanese, Miquel Royo, Massimiliano Stengel, Marc Torrent, Michiel J. van Setten, Benoit Van Troeye, Matthieu J. Verstraete, Julia Wiktor, Josef W. Zwanziger, Xavier Gonze
ABINIT: Overview, and focus on selected capabilities
J. Chem. Phys. 152, 124102 (2020)

bibtex

@article{Romero2020,
    Author = "Romero, Aldo H. and Allan, Douglas C. and Amadon, Bernard and Antonius, Gabriel and Applencourt, Thomas and Baguet, Lucas and Bieder, Jordan and Bottin, Fran{\c c}ois and Bouchet, Johann and Bousquet, Eric and Bruneval, Fabien and Brunin, Guillaume and Caliste, Damien and C{\^o}t{\'e}, Michel and Denier, Jules and Dreyer, Cyrus and Ghosez, Philippe and Giantomassi, Matteo and Gillet, Yannick and Gingras, Olivier and Hamann, Donald R. and Hautier, Geoffroy and Jollet, Fran{\c c}ois and Jomard, G{\'e}rald and Martin, Alexandre and Miranda, Henrique P. C. and Naccarato, Francesco and Petretto, Guido and Pike, Nicholas A. and Planes, Valentin and Prokhorenko, Sergei and Rangel, Tonatiuh and Ricci, Fabio and Rignanese, Gian-Marco and Royo, Miquel and Stengel, Massimiliano and Torrent, Marc and van Setten, Michiel J. and Troeye, Benoit Van and Verstraete, Matthieu J. and Wiktor, Julia and Zwanziger, Josef W. and Gonze, Xavier",
    Journal = "J. Chem. Phys.",
    Pages = "124102",
    Title = "ABINIT: Overview, and focus on selected capabilities",
    Volume = "152",
    Year = "2020"
}

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Rostgaard2006

C. Rostgaard
Exact exchange in density functional calculations
Technical University of Denmark (2006)
URL: https://wiki.fysik.dtu.dk/gpaw/_downloads/rostgaard_master.pdf
bibtex

@mastersthesis{Rostgaard2006,
    Author = "Rostgaard, C.",
    Title = "Exact exchange in density functional calculations",
    School = "Technical University of Denmark",
    Address = "Lyngby",
    year = "2006",
    url = "https://wiki.fysik.dtu.dk/gpaw/\_downloads/rostgaard\_master.pdf"
}

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Royo2019

Miquel Royo, Massimiliano Stengel
First-Principles Theory of Spatial Dispersion: Dynamical Quadrupoles and Flexoelectricity
Phys. Rev. X 9, 021050 (2019)

bibtex

@article{Royo2019,
    Author = "Royo, Miquel and Stengel, Massimiliano",
    Journal = "Phys. Rev. X",
    Pages = "021050",
    Title = "First-Principles Theory of Spatial Dispersion: Dynamical Quadrupoles and Flexoelectricity",
    Volume = "9",
    Year = "2019"
}

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Royo2020

Miquel Royo, Konstanze R. Hahn, Massimiliano Stengel
Using high multipolar orders to reconstruct the sound velocity in piezoelectrics from lattice dynamics
Phys. Rev. Lett. 125, 217602 (2020)
DOI: https://doi.org/10.1103/PhysRevLett.125.217602
bibtex

@article{Royo2020,
    author = "Royo, Miquel and Hahn, Konstanze R. and Stengel, Massimiliano",
    journal = "Phys. Rev. Lett.",
    Pages = "217602",
    title = "Using high multipolar orders to reconstruct the sound velocity in piezoelectrics from lattice dynamics",
    Volume = "125",
    year = "2020",
    doi = "10.1103/PhysRevLett.125.217602"
}

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Royo2021

Miquel Royo, Massimiliano Stengel
Exact Long-Range Dielectric Screening and Interatomic Force Constants in Quasi-Two-Dimensional Crystals
Physical Review X 11, (2021)
URL: http://dx.doi.org/10.1103/PhysRevX.11.041027
bibtex

@article{Royo2021,
    author = "Royo, Miquel and Stengel, Massimiliano",
    title = "Exact Long-Range Dielectric Screening and Interatomic Force Constants in Quasi-Two-Dimensional Crystals",
    volume = "11",
    ISSN = "2160-3308",
    url = "http://dx.doi.org/10.1103/PhysRevX.11.041027",
    DOI = "10.1103/physrevx.11.041027",
    number = "4",
    journal = "Physical Review X",
    publisher = "American Physical Society (APS)",
    year = "2021",
    month = "November"
}

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Royo2022

Miquel Royo, Massimiliano Stengel
Lattice-mediated bulk flexoelectricity from first principles
Phys. Rev. B 105, (2022)
URL: http://dx.doi.org/10.1103/physrevb.105.064101
bibtex

@article{Royo2022,
    author = "Royo, Miquel and Stengel, Massimiliano",
    doi = "10.1103/physrevb.105.064101",
    number = "6",
    source = "Crossref",
    url = "http://dx.doi.org/10.1103/physrevb.105.064101",
    volume = "105",
    journal = "Phys. Rev. B",
    publisher = "American Physical Society (APS)",
    title = "Lattice-mediated bulk flexoelectricity from first principles",
    issn = "2469-9950, 2469-9969",
    year = "2022",
    month = "February"
}

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Rozzi2006

Carlo A. Rozzi, Daniele Varsano, Andrea Marini, Eberhard K. U. Gross, Angel Rubio
Exact Coulomb cutoff technique for supercell calculations
Phys. Rev. B 73, 205119 (2006)
URL: https://link.aps.org/doi/10.1103/PhysRevB.73.205119
bibtex

@article{Rozzi2006,
    author = "Rozzi, Carlo A. and Varsano, Daniele and Marini, Andrea and Gross, Eberhard K. U. and Rubio, Angel",
    title = "Exact Coulomb cutoff technique for supercell calculations",
    journal = "Phys. Rev. B",
    volume = "73",
    issue = "20",
    pages = "205119",
    numpages = "13",
    year = "2006",
    month = "May",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.73.205119",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.73.205119"
}

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Rubel2014

O. Rubel, A. Bokhanchuk, S. J. Ahmed, E. Assmann
Unfolding the band structure of disordered solids: From bound states to high-mobility Kane fermions
Phys. Rev. B 90, 115202 (2014)
URL: https://doi.org/10.1103/physrevb.90.115202
bibtex

@article{Rubel2014,
    author = "Rubel, O. and Bokhanchuk, A. and Ahmed, S. J. and Assmann, E.",
    doi = "10.1103/physrevb.90.115202",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "September",
    number = "11",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Unfolding the band structure of disordered solids: {From} bound states to high-mobility Kane fermions",
    url = "https://doi.org/10.1103/physrevb.90.115202",
    volume = "90",
    year = "2014",
    pages = "115202"
}

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Rutishauser1970

H. Rutishauser
Simultaneous iteration method for symmetric matrices
Numer. Math. 16, 205-223 (1970)
URL: https://doi.org/10.1007/bf02219773
bibtex

@article{Rutishauser1970,
    author = "Rutishauser, H.",
    doi = "10.1007/bf02219773",
    issn = "0029-599X, 0945-3245",
    journal = "Numer. Math.",
    month = "December",
    number = "3",
    pages = "205-223",
    publisher = "Springer Nature",
    source = "Crossref",
    title = "Simultaneous iteration method for symmetric matrices",
    url = "https://doi.org/10.1007/bf02219773",
    volume = "16",
    year = "1970"
}

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Ruzsinszky2009

Adrienn Ruzsinszky, Gábor I. Csonka, Gustavo E. Scuseria
Regularized Gradient Expansion for Atoms, Molecules, and Solids
J. Chem. Theory Comput. 5, 763-769 (2009)
URL: http://dx.doi.org/10.1021/ct8005369
bibtex

@article{Ruzsinszky2009,
    author = "Ruzsinszky, Adrienn and Csonka, Gábor I. and Scuseria, Gustavo E.",
    publisher = "American Chemical Society (ACS)",
    doi = "10.1021/ct8005369",
    title = "Regularized Gradient Expansion for Atoms, Molecules, and Solids",
    url = "http://dx.doi.org/10.1021/ct8005369",
    journal = "J. Chem. Theory Comput.",
    issn = "1549-9618, 1549-9626",
    number = "4",
    month = "April",
    volume = "5",
    source = "Crossref",
    year = "2009",
    pages = "763-769"
}

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Sadigh2015

Babak Sadigh, Paul Erhart, Daniel Aberg
Variational polaron self-interaction corrected total-energy functional for charge excitations in insulators
Phys. Rev. B 92, 075202 (2015)
DOI: https://doi.org/10.1103/PhysRevB.92.075202
bibtex

@article{Sadigh2015,
    author = "Sadigh, Babak and Erhart, Paul and Aberg, Daniel",
    journal = "Phys. Rev. B",
    pages = "075202",
    title = "Variational polaron self-interaction corrected total-energy functional for charge excitations in insulators",
    volume = "92",
    year = "2015",
    doi = "10.1103/PhysRevB.92.075202"
}

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Sadigh2015a

Babak Sadigh, Paul Erhart, Daniel {\AA}berg
Erratum: Variational polaron self-interaction-corrected total-energy functional for charge excitations in insulators [Phys. Rev. B 92, 075202 (2015)]
Phys. Rev. B 92, 199905 (2015)
DOI: https://doi.org/10.1103/PhysRevB.92.199905
bibtex

@article{Sadigh2015a,
    author = "Sadigh, Babak and Erhart, Paul and {\AA}berg, Daniel",
    journal = "Phys. Rev. B",
    pages = "199905",
    title = "Erratum: Variational polaron self-interaction-corrected total-energy functional for charge excitations in insulators [Phys. Rev. B 92, 075202 (2015)]",
    volume = "92",
    year = "2015",
    doi = "10.1103/PhysRevB.92.199905"
}

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Sai2002

N. Sai, K. M. Rabe, D. Vanderbilt
Theory of structural response to macroscopic electric fields in ferroelectric systems
Phys. Rev. B 66, 104108 (2002)
URL: https://link.aps.org/doi/10.1103/PhysRevB.66.104108
bibtex

@article{Sai2002,
    author = "Sai, N. and Rabe, K. M. and Vanderbilt, D.",
    title = "Theory of structural response to macroscopic electric fields in ferroelectric systems",
    journal = "Phys. Rev. B",
    volume = "66",
    issue = "10",
    pages = "104108",
    numpages = "17",
    year = "2002",
    month = "Sep",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.66.104108",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.66.104108"
}

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Sakuma2013

R. Sakuma, F. Aryasetiawan
First-principles calculations of dynamical screened interactions for the transition metal oxidesMO (M=Mn, Fe, Co, Ni)
Phys. Rev. B 87, 165118 (2013)
URL: https://doi.org/10.1103/physrevb.87.165118
bibtex

@article{Sakuma2013,
    author = "Sakuma, R. and Aryasetiawan, F.",
    doi = "10.1103/physrevb.87.165118",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "April",
    number = "16",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "First-principles calculations of dynamical screened interactions for the transition metal {oxidesMO} {(M=Mn,} Fe, Co, Ni)",
    url = "https://doi.org/10.1103/physrevb.87.165118",
    volume = "87",
    year = "2013",
    pages = "165118"
}

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Sakuma2013a

R. Sakuma, Ph. Werner, F. Aryasetiawan
Electronic structure of SrVO$_3$ within $GW$+DMFT
Phys. Rev. B 88, 235110 (2013)
URL: https://link.aps.org/doi/10.1103/PhysRevB.88.235110
bibtex

@article{Sakuma2013a,
    author = "Sakuma, R. and Werner, Ph. and Aryasetiawan, F.",
    title = "Electronic structure of SrVO${}\_{3}$ within $GW$+DMFT",
    journal = "Phys. Rev. B",
    volume = "88",
    issue = "23",
    pages = "235110",
    numpages = "8",
    year = "2013",
    month = "Dec",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.88.235110",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.88.235110"
}

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Santos2023

Flaviano José dos Santos, Nicola Marzari
Fermi energy determination for advanced smearing techniques
Phys. Rev. B 107, 195122 (2023)
URL: https://journals.aps.org/prb/abstract/10.1103/PhysRevB.107.195122
bibtex

@article{Santos2023,
    author = "dos Santos, Flaviano José and Marzari, Nicola",
    journal = "Phys. Rev. B",
    pages = "195122",
    title = "Fermi energy determination for advanced smearing techniques",
    volume = "107",
    year = "2023",
    url = "https://journals.aps.org/prb/abstract/10.1103/PhysRevB.107.195122"
}

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Saparov2022

Daniyar Saparov, Bangguo Xiong, Yafei Ren, Qian Niu
Lattice Dynamics with Molecular Berry Curvature: Chiral Optical Phonons
Phys. Rev. B 105, 064303 (2022)
DOI: https://doi.org/10.1103/PhysRevB.105.064303
bibtex

@article{Saparov2022,
    author = "Saparov, Daniyar and Xiong, Bangguo and Ren, Yafei and Niu, Qian",
    title = "Lattice Dynamics with Molecular {{Berry}} Curvature: {{Chiral}} Optical Phonons",
    journal = "Phys. Rev. B",
    volume = "105",
    number = "6",
    year = "2022",
    pages = "064303",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.105.064303"
}

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Savin1992

Andreas Savin, Ove Jepsen, Jürgen Flad, Ole Krogh Andersen, Heinzwerner Preuss, Hans Georg von Schnering
Electron Localization in Solid-State Structures of the Elements: The Diamond Structure
Angew. Chem. Int. Ed. Engl. 31, 187-188 (1992)
URL: https://doi.org/10.1002/anie.199201871
bibtex

@article{Savin1992,
    author = "Savin, Andreas and Jepsen, Ove and Flad, Jürgen and Andersen, Ole Krogh and Preuss, Heinzwerner and von Schnering, Hans Georg",
    doi = "10.1002/anie.199201871",
    issn = "0570-0833, 1521-3773",
    journal = "Angew. Chem. Int. Ed. Engl.",
    month = "February",
    number = "2",
    pages = "187-188",
    publisher = "Wiley-Blackwell",
    source = "Crossref",
    title = "Electron Localization in Solid-State Structures of the Elements: {The} Diamond Structure",
    url = "https://doi.org/10.1002/anie.199201871",
    volume = "31",
    year = "1992"
}

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Savrasov1996

S. Y. Savrasov, D. Y. Savrasov
Electron-phonon interactions and related physical properties of metals from linear-response theory
Phys. Rev. B 54, 16487-16501 (1996)
URL: https://doi.org/10.1103/physrevb.54.16487
bibtex

@article{Savrasov1996,
    author = "Savrasov, S. Y. and Savrasov, D. Y.",
    doi = "10.1103/physrevb.54.16487",
    issn = "0163-1829, 1095-3795",
    journal = "Phys. Rev. B",
    month = "December",
    number = "23",
    pages = "16487-16501",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Electron-phonon interactions and related physical properties of metals from linear-response theory",
    url = "https://doi.org/10.1103/physrevb.54.16487",
    volume = "54",
    year = "1996"
}

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Sawatzky1984

G. A. Sawatzky, J. W. Allen
Magnitude and Origin of the Band Gap in NiO
Phys. Rev. Lett. 53, 2339–2342 (1984)
URL: https://link.aps.org/doi/10.1103/PhysRevLett.53.2339
bibtex

@article{Sawatzky1984,
    author = "Sawatzky, G. A. and Allen, J. W.",
    title = "Magnitude and Origin of the Band Gap in NiO",
    journal = "Phys. Rev. Lett.",
    volume = "53",
    issue = "24",
    pages = "2339--2342",
    numpages = "0",
    year = "1984",
    month = "Dec",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevLett.53.2339",
    url = "https://link.aps.org/doi/10.1103/PhysRevLett.53.2339"
}

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Schlegel1982

H. B. Schlegel
Optimization of equilibrium geometries and transition structures
J. Comp. Chem. 3, 214-218 (1982)

bibtex

@article{Schlegel1982,
    author = "Schlegel, H. B.",
    title = "Optimization of equilibrium geometries and transition structures",
    journal = "J. Comp. Chem.",
    year = "1982",
    pages = "214-218",
    volume = "3"
}

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Schmider1998

Hartmut L. Schmider, Axel D. Becke
Optimized density functionals from the extended G2 test set
The Journal of Chemical Physics 108, 9624-9631 (1998)
URL: http://dx.doi.org/10.1063/1.476438
bibtex

@article{Schmider1998,
    author = "Schmider, Hartmut L. and Becke, Axel D.",
    publisher = "AIP Publishing",
    doi = "10.1063/1.476438",
    title = "Optimized density functionals from the extended G2 test set",
    url = "http://dx.doi.org/10.1063/1.476438",
    journal = "The Journal of Chemical Physics",
    issn = "0021-9606, 1089-7690",
    number = "23",
    month = "June",
    volume = "108",
    source = "Crossref",
    year = "1998",
    pages = "9624-9631"
}

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Schultz2005

Nathan E. Schultz, Yan Zhao, Donald G. Truhlar
Density Functionals for Inorganometallic and Organometallic Chemistry
J. Phys. Chem. A 109, 11127-11143 (2005)
DOI: https://doi.org/10.1021/jp0539223
bibtex

@article{Schultz2005,
    author = "Schultz, Nathan E. and Zhao, Yan and Truhlar, Donald G.",
    publisher = "American Chemical Society (ACS)",
    doi = "10.1021/jp0539223",
    title = "Density Functionals for Inorganometallic and Organometallic Chemistry",
    journal = "J. Phys. Chem. A",
    issn = "1089-5639, 1520-5215",
    number = "49",
    month = "December",
    volume = "109",
    source = "Crossref",
    year = "2005",
    pages = "11127-11143"
}

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Seth2016

Priyanka Seth, Igor Krivenko, Michel Ferrero, Olivier Parcollet
TRIQS/CTHYB: A continuous-time quantum Monte Carlo hybridisation expansion solver for quantum impurity problems
Computer Physics Communications 200, 274 - 284 (2016)
URL: http://www.sciencedirect.com/science/article/pii/S001046551500404X
bibtex

@article{Seth2016,
    author = "Seth, Priyanka and Krivenko, Igor and Ferrero, Michel and Parcollet, Olivier",
    title = "TRIQS/CTHYB: A continuous-time quantum Monte Carlo hybridisation expansion solver for quantum impurity problems",
    journal = "Computer Physics Communications",
    volume = "200",
    pages = "274 - 284",
    year = "2016",
    issn = "0010-4655",
    doi = "https://doi.org/10.1016/j.cpc.2015.10.023",
    url = "http://www.sciencedirect.com/science/article/pii/S001046551500404X",
    keywords = "Many-body physics, Impurity solvers, Strongly-correlated systems, DMFT, Monte Carlo, C++, Python"
}

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Setten2017

M. J. van Setten, M. Giantomassi, X. Gonze, G.-M. Rignanese, G. Hautier
Automation methodologies and large-scale validation for GW: Towards high-throughput GW calculations
Phys. Rev. B 96, 155207 (2017)
URL: http://dx.doi.org/10.1103/physrevb.96.155207
bibtex

@article{Setten2017,
    author = "van Setten, M. J. and Giantomassi, M. and Gonze, X. and Rignanese, G.-M. and Hautier, G.",
    doi = "10.1103/physrevb.96.155207",
    number = "15",
    source = "Crossref",
    url = "http://dx.doi.org/10.1103/physrevb.96.155207",
    volume = "96",
    pages = "155207",
    journal = "Phys. Rev. B",
    publisher = "American Physical Society (APS)",
    title = "Automation methodologies and large-scale validation for {GW}: {Towards} high-throughput {GW} calculations",
    issn = "2469-9950, 2469-9969",
    year = "2017",
    month = "October"
}

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Setten2018

M.J. van Setten, M. Giantomassi, E. Bousquet, M.J. Verstraete, D.R. Hamann, X. Gonze, G.-M. Rignanese
The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table
Comput. Phys. Commun. 226, 39-54 (2018)
URL: http://dx.doi.org/10.1016/j.cpc.2018.01.012
bibtex

@article{Setten2018,
    author = "van Setten, M.J. and Giantomassi, M. and Bousquet, E. and Verstraete, M.J. and Hamann, D.R. and Gonze, X. and Rignanese, G.-M.",
    doi = "10.1016/j.cpc.2018.01.012",
    pages = "39-54",
    source = "Crossref",
    url = "http://dx.doi.org/10.1016/j.cpc.2018.01.012",
    volume = "226",
    journal = "Comput. Phys. Commun.",
    publisher = "Elsevier BV",
    title = "The {PseudoDojo}: {Training} and grading a 85 element optimized norm-conserving pseudopotential table",
    issn = "0010-4655",
    year = "2018",
    month = "May"
}

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Setyawan2010

Wahyu Setyawan, Stefano Curtarolo
High-throughput electronic band structure calculations: Challenges and tools
Computational Materials Science 49, 299-312 (2010)
URL: http://dx.doi.org/10.1016/j.commatsci.2010.05.010
bibtex

@article{Setyawan2010,
    author = "Setyawan, Wahyu and Curtarolo, Stefano",
    doi = "10.1016/j.commatsci.2010.05.010",
    number = "2",
    pages = "299-312",
    source = "Crossref",
    url = "http://dx.doi.org/10.1016/j.commatsci.2010.05.010",
    volume = "49",
    journal = "Computational Materials Science",
    publisher = "Elsevier BV",
    title = "High-throughput electronic band structure calculations: {Challenges} and tools",
    issn = "0927-0256",
    year = "2010",
    month = "August"
}

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Shaltaf2008

R. Shaltaf, G.-M. Rignanese, X. Gonze, Feliciano Giustino, Alfredo Pasquarello
Band Offsets at the $Si/SiO_2$ Interface from Many-Body Perturbation Theory
Phys. Rev. Lett. 100, 186401 (2008)
URL: https://link.aps.org/doi/10.1103/PhysRevLett.100.186401
bibtex

@article{Shaltaf2008,
    author = "Shaltaf, R. and Rignanese, G.-M. and Gonze, X. and Giustino, Feliciano and Pasquarello, Alfredo",
    title = "Band Offsets at the ${Si}/{SiO}\_{2}$ Interface from Many-Body Perturbation Theory",
    journal = "Phys. Rev. Lett.",
    volume = "100",
    issue = "18",
    pages = "186401",
    numpages = "4",
    year = "2008",
    month = "May",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevLett.100.186401",
    url = "https://link.aps.org/doi/10.1103/PhysRevLett.100.186401"
}

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Shankland1971

D. G. Shankland
Fourier transformation by smooth interpolation
International Journal of Quantum Chemistry 5, 497–500 (1971)
DOI: https://doi.org/10.1002/qua.560050857
bibtex

@article{Shankland1971,
    author = "Shankland, D. G.",
    title = "Fourier transformation by smooth interpolation",
    journal = "International Journal of Quantum Chemistry",
    volume = "5",
    number = "S5",
    pages = "497--500",
    year = "1971",
    publisher = "Wiley Online Library",
    doi = "10.1002/qua.560050857"
}

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Sharma2003

S. Sharma, J. K. Dewhurst, C. Ambrosch-Draxl
Linear and second-order optical response of III-V monolayer superlattices
Phys. Rev. B 67, 165332 (2003)
URL: https://doi.org/10.1103/physrevb.67.165332
bibtex

@article{Sharma2003,
    author = "Sharma, S. and Dewhurst, J. K. and Ambrosch-Draxl, C.",
    doi = "10.1103/physrevb.67.165332",
    issn = "0163-1829, 1095-3795",
    journal = "Phys. Rev. B",
    month = "April",
    number = "16",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Linear and second-order optical response of {III}-{V} monolayer superlattices",
    url = "https://doi.org/10.1103/physrevb.67.165332",
    volume = "67",
    year = "2003",
    pages = "165332"
}

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Sharma2004

S. Sharma, C. Ambrosch-Draxl
Second-Harmonic Optical Response from First Principles
Phys. Scr. T109, 128 (2004)
URL: http://dx.doi.org/10.1238/physica.topical.109a00128
bibtex

@article{Sharma2004,
    author = "Sharma, S. and Ambrosch-Draxl, C.",
    doi = "10.1238/physica.topical.109a00128",
    issn = "0031-8949",
    journal = "Phys. Scr.",
    pages = "128",
    publisher = "IOP Publishing",
    source = "Crossref",
    title = "Second-Harmonic Optical Response from First Principles",
    url = "http://dx.doi.org/10.1238/physica.topical.109a00128",
    volume = "T109",
    year = "2004"
}

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Sharma2011

S. Sharma, J. K. Dewhurst, A. Sanna, E. K. U. Gross
Bootstrap Approximation for the Exchange-Correlation Kernel of Time-Dependent Density-Functional Theory
Phys. Rev. Lett. 107, 186401 (2011)
URL: https://link.aps.org/doi/10.1103/PhysRevLett.107.186401
bibtex

@article{Sharma2011,
    author = "Sharma, S. and Dewhurst, J. K. and Sanna, A. and Gross, E. K. U.",
    title = "Bootstrap Approximation for the Exchange-Correlation Kernel of Time-Dependent Density-Functional Theory",
    journal = "Phys. Rev. Lett.",
    volume = "107",
    issue = "18",
    pages = "186401",
    numpages = "5",
    year = "2011",
    month = "Oct",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevLett.107.186401",
    url = "https://link.aps.org/doi/10.1103/PhysRevLett.107.186401"
}

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Sheppard2008

D. Sheppard, R. Terrell, G. Henkelman
Optimization methods for finding minimum energy paths
J. Chem. Phys. 128, 134106 (2008)

bibtex

@article{Sheppard2008,
    author = "Sheppard, D. and Terrell, R. and Henkelman, G.",
    title = "Optimization methods for finding minimum energy paths",
    journal = "J. Chem. Phys.",
    year = "2008",
    pages = "134106",
    volume = "128"
}

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Sheppard2012

Daniel Sheppard, Penghao Xiao, William Chemelewski, Duane D. Johnson, Graeme Henkelman
A generalized solid-state nudged elastic band method
The Journal of Chemical Physics 136, 074103 (2012)
URL: https://doi.org/10.1063/1.3684549
bibtex

@article{Sheppard2012,
    author = "Sheppard, Daniel and Xiao, Penghao and Chemelewski, William and Johnson, Duane D. and Henkelman, Graeme",
    title = "A generalized solid-state nudged elastic band method",
    journal = "The Journal of Chemical Physics",
    volume = "136",
    number = "7",
    pages = "074103",
    year = "2012",
    doi = "10.1063/1.3684549",
    URL = "https://doi.org/10.1063/1.3684549"
}

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Shih2012

Bi-Ching Shih, Yubo Zhang, Wenqing Zhang, Peihong Zhang
Screened Coulomb interaction of localized electrons in solids from first principles
Phys. Rev. B 85, 045132 (2012)
URL: https://doi.org/10.1103/physrevb.85.045132
bibtex

@article{Shih2012,
    author = "Shih, Bi-Ching and Zhang, Yubo and Zhang, Wenqing and Zhang, Peihong",
    doi = "10.1103/physrevb.85.045132",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "January",
    number = "4",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Screened Coulomb interaction of localized electrons in solids from first principles",
    url = "https://doi.org/10.1103/physrevb.85.045132",
    volume = "85",
    year = "2012",
    pages = "045132"
}

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Shishkin2006

M. Shishkin, G. Kresse
Implementation and performance of the frequency-dependentGWmethod within the PAW framework
Phys. Rev. B 74, 035101 (2006)
URL: https://doi.org/10.1103/physrevb.74.035101
bibtex

@article{Shishkin2006,
    author = "Shishkin, M. and Kresse, G.",
    doi = "10.1103/physrevb.74.035101",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "July",
    number = "3",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Implementation and performance of the frequency-{dependentGWmethod} within the {PAW} framework",
    url = "https://doi.org/10.1103/physrevb.74.035101",
    volume = "74",
    year = "2006",
    pages = "035101"
}

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Shorikov2005

A. O. Shorikov, A. V. Lukoyanov, M. A. Korotin, V. I. Anisimov
Magnetic state and electronic structure of the $\delta$ and $\alpha$ phases of metallic Pu and its compounds
Phys. Rev. B 72, 024458 (2005)
URL: https://link.aps.org/doi/10.1103/PhysRevB.72.024458
bibtex

@article{Shorikov2005,
    author = "Shorikov, A. O. and Lukoyanov, A. V. and Korotin, M. A. and Anisimov, V. I.",
    title = "Magnetic state and electronic structure of the ${\delta}$ and ${\alpha}$ phases of metallic Pu and its compounds",
    journal = "Phys. Rev. B",
    volume = "72",
    issue = "2",
    pages = "024458",
    numpages = "18",
    year = "2005",
    month = "Jul",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.72.024458",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.72.024458"
}

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Silvestrelli2008

Pier Luigi Silvestrelli
Van der Waals Interactions in DFT Made Easy by Wannier Functions
Phys. Rev. Lett. 100, 053002 (2008)
URL: https://doi.org/10.1103/physrevlett.100.053002
bibtex

@article{Silvestrelli2008,
    author = "Silvestrelli, Pier Luigi",
    doi = "10.1103/physrevlett.100.053002",
    issn = "0031-9007, 1079-7114",
    journal = "Phys. Rev. Lett.",
    month = "February",
    number = "5",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Van der Waals Interactions in {DFT} Made Easy by Wannier Functions",
    url = "https://doi.org/10.1103/physrevlett.100.053002",
    volume = "100",
    year = "2008",
    pages = "053002"
}

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Silvestrelli2009

Pier Luigi Silvestrelli
van der Waals Interactions in Density Functional Theory Using Wannier Functions
J. Phys. Chem. A 113, 5224-5234 (2009)
DOI: https://doi.org/10.1021/jp811138n
bibtex

@article{Silvestrelli2009,
    author = "Silvestrelli, Pier Luigi",
    doi = "10.1021/jp811138n",
    issn = "1089-5639, 1520-5215",
    journal = "J. Phys. Chem. A",
    month = "April",
    number = "17",
    pages = "5224-5234",
    publisher = "American Chemical Society (ACS)",
    source = "Crossref",
    title = "van der Waals Interactions in Density Functional Theory Using Wannier Functions",
    volume = "113",
    year = "2009"
}

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Silvestrelli2013

Pier Luigi Silvestrelli
Van der Waals interactions in density functional theory by combining the quantum harmonic oscillator-model with localized Wannier functions
The Journal of Chemical Physics 139, 054106 (2013)
URL: https://doi.org/10.1063/1.4816964
bibtex

@article{Silvestrelli2013,
    author = "Silvestrelli, Pier Luigi",
    doi = "10.1063/1.4816964",
    issn = "0021-9606, 1089-7690",
    journal = "The Journal of Chemical Physics",
    month = "August",
    number = "5",
    pages = "054106",
    publisher = "AIP Publishing",
    source = "Crossref",
    title = "Van der Waals interactions in density functional theory by combining the quantum harmonic oscillator-model with localized Wannier functions",
    url = "https://doi.org/10.1063/1.4816964",
    volume = "139",
    year = "2013"
}

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Sipe1993

J. E. Sipe, Ed Ghahramani
Nonlinear optical response of semiconductors in the independent-particle approximation
Phys. Rev. B 48, 11705-11722 (1993)
URL: https://doi.org/10.1103/physrevb.48.11705
bibtex

@article{Sipe1993,
    author = "Sipe, J. E. and Ghahramani, Ed",
    doi = "10.1103/physrevb.48.11705",
    issn = "0163-1829, 1095-3795",
    journal = "Phys. Rev. B",
    month = "October",
    number = "16",
    pages = "11705-11722",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Nonlinear optical response of semiconductors in the independent-particle approximation",
    url = "https://doi.org/10.1103/physrevb.48.11705",
    volume = "48",
    year = "1993"
}

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Sjakste2015

J. Sjakste, N. Vast, M. Calandra, F. Mauri
Wannier interpolation of the electron-phonon matrix elements in polar semiconductors: Polar-optical coupling in GaAs
Phys._Rev.B 92, 054307 (2015)
URL: https://link.aps.org/doi/10.1103/PhysRevB.92.054307
bibtex

@article{Sjakste2015,
    author = "Sjakste, J. and Vast, N. and Calandra, M. and Mauri, F.",
    title = "Wannier interpolation of the electron-phonon matrix elements in polar semiconductors: {Polar}-optical coupling in {GaAs}",
    volume = "92",
    shorttitle = "Wannier interpolation of the electron-phonon matrix elements in polar semiconductors",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.92.054307",
    doi = "10.1103/PhysRevB.92.054307",
    number = "5",
    urldate = "2019-06-28",
    journal = "Phys.\textasciitilde Rev.\textasciitilde B",
    month = "August",
    year = "2015",
    pages = "054307"
}

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Slater1951

J. C. Slater
A Simplification of the Hartree-Fock Method
Phys. Rev. 81, 385–390 (1951)
URL: https://link.aps.org/doi/10.1103/PhysRev.81.385
bibtex

@article{Slater1951,
    author = "Slater, J. C.",
    title = "A Simplification of the Hartree-Fock Method",
    journal = "Phys. Rev.",
    volume = "81",
    issue = "3",
    pages = "385--390",
    numpages = "0",
    year = "1951",
    month = "Feb",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRev.81.385",
    url = "https://link.aps.org/doi/10.1103/PhysRev.81.385"
}

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Slater1958

J. C. Slater
Exchange in Spin-Polarized Energy Bands
Phys. Rev. 165, 658–669 (1968)
URL: https://link.aps.org/doi/10.1103/PhysRev.165.658
bibtex

@article{Slater1958,
    author = "Slater, J. C.",
    title = "Exchange in Spin-Polarized Energy Bands",
    journal = "Phys. Rev.",
    volume = "165",
    issue = "2",
    pages = "658--669",
    numpages = "0",
    year = "1968",
    month = "Jan",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRev.165.658",
    url = "https://link.aps.org/doi/10.1103/PhysRev.165.658"
}

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Slichter1978

Charles P. Slichter
Principles of Magnetic Resonance
Springer Berlin Heidelberg (1978)isbn: 9783662127865, 9783662127841
URL: https://doi.org/10.1007/978-3-662-12784-1
bibtex

@book{Slichter1978,
    author = "Slichter, Charles P.",
    title = "Principles of Magnetic Resonance",
    edition = "3rd",
    year = "1978",
    address = "New York",
    publisher = "Springer Berlin Heidelberg",
    url = "https://doi.org/10.1007/978-3-662-12784-1",
    source = "Crossref",
    issn = "0171-1873",
    doi = "10.1007/978-3-662-12784-1",
    isbn = "9783662127865, 9783662127841"
}

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Snyder2008

G. Jeffrey Snyder, Eric S. Toberer
Complex thermoelectric materials
Nature Mater 7, 105-114 (2008)
URL: https://doi.org/10.1038/nmat2090
bibtex

@article{Snyder2008,
    author = "Snyder, G. Jeffrey and Toberer, Eric S.",
    doi = "10.1038/nmat2090",
    issn = "1476-1122, 1476-4660",
    journal = "Nature Mater",
    month = "February",
    number = "2",
    pages = "105-114",
    publisher = "Springer Nature",
    source = "Crossref",
    title = "Complex thermoelectric materials",
    url = "https://doi.org/10.1038/nmat2090",
    volume = "7",
    year = "2008"
}

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Souvatzis2008

P. Souvatzis, O. Eriksson, M. I. Katsnelson, S. P. Rudin
Entropy Driven Stabilization of Energetically Unstable Crystal Structures Explained from First Principles Theory
Phys. Rev. Lett. 100, (2008)
URL: http://dx.doi.org/10.1103/physrevlett.100.095901
bibtex

@article{Souvatzis2008,
    author = "Souvatzis, P. and Eriksson, O. and Katsnelson, M. I. and Rudin, S. P.",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevlett.100.095901",
    title = "Entropy Driven Stabilization of Energetically Unstable Crystal Structures Explained from First Principles Theory",
    url = "http://dx.doi.org/10.1103/physrevlett.100.095901",
    journal = "Phys. Rev. Lett.",
    issn = "0031-9007, 1079-7114",
    number = "9",
    month = "March",
    volume = "100",
    source = "Crossref",
    year = "2008"
}

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Souza2002

Ivo Souza, Jorge Íñiguez, David Vanderbilt
First-Principles Approach to Insulators in Finite Electric Fields
Phys. Rev. Lett. 89, 117602 (2002)
URL: https://doi.org/10.1103/physrevlett.89.117602
bibtex

@article{Souza2002,
    author = "Souza, Ivo and Íñiguez, Jorge and Vanderbilt, David",
    doi = "10.1103/physrevlett.89.117602",
    issn = "0031-9007, 1079-7114",
    journal = "Phys. Rev. Lett.",
    month = "August",
    number = "11",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "First-Principles Approach to Insulators in Finite Electric Fields",
    url = "https://doi.org/10.1103/physrevlett.89.117602",
    volume = "89",
    year = "2002",
    pages = "117602"
}

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Souza2002a

Ivo Souza, Nicola Marzari, David Vanderbilt
Maximally localized Wannier functions for entangled energy bands
Phys. Rev. B 65, 035109 (2001)
URL: http://dx.doi.org/10.1103/physrevb.65.035109
bibtex

@article{Souza2002a,
    author = "Souza, Ivo and Marzari, Nicola and Vanderbilt, David",
    doi = "10.1103/physrevb.65.035109",
    number = "3",
    source = "Crossref",
    url = "http://dx.doi.org/10.1103/physrevb.65.035109",
    volume = "65",
    journal = "Phys. Rev. B",
    publisher = "American Physical Society (APS)",
    title = "Maximally localized Wannier functions for entangled energy bands",
    issn = "0163-1829, 1095-3795",
    year = "2001",
    month = "December",
    pages = "035109"
}

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Spencer2008

James Spencer, Ali Alavi
Efficient calculation of the exact exchange energy in periodic systems using a truncated Coulomb potential
Phys. Rev. B 77, 193110 (2008)
URL: https://link.aps.org/doi/10.1103/PhysRevB.77.193110
bibtex

@article{Spencer2008,
    author = "Spencer, James and Alavi, Ali",
    title = "Efficient calculation of the exact exchange energy in periodic systems using a truncated Coulomb potential",
    journal = "Phys. Rev. B",
    volume = "77",
    issue = "19",
    pages = "193110",
    numpages = "4",
    year = "2008",
    month = "May",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.77.193110",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.77.193110"
}

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Springolo2021

Matteo Springolo, Miquel Royo, Massimiliano Stengel
Direct and Converse Flexoelectricity in Two-Dimensional Materials
Phys. Rev. Lett. 127, (2021)
URL: http://dx.doi.org/10.1103/physrevlett.127.216801
bibtex

@article{Springolo2021,
    author = "Springolo, Matteo and Royo, Miquel and Stengel, Massimiliano",
    doi = "10.1103/physrevlett.127.216801",
    number = "21",
    source = "Crossref",
    url = "http://dx.doi.org/10.1103/physrevlett.127.216801",
    volume = "127",
    journal = "Phys. Rev. Lett.",
    publisher = "American Physical Society (APS)",
    title = "Direct and Converse Flexoelectricity in Two-Dimensional Materials",
    issn = "0031-9007, 1079-7114",
    year = "2021",
    month = "November"
}

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Stengel2009

Massimiliano Stengel, Nicola A. Spaldin, David Vanderbilt
Electric displacement as the fundamental variable in electronic-structure calculations
Nature Phys 5, 304-308 (2009)
URL: http://dx.doi.org/10.1038/nphys1185
bibtex

@article{Stengel2009,
    author = "Stengel, Massimiliano and Spaldin, Nicola A. and Vanderbilt, David",
    doi = "10.1038/nphys1185",
    number = "4",
    pages = "304-308",
    source = "Crossref",
    url = "http://dx.doi.org/10.1038/nphys1185",
    volume = "5",
    journal = "Nature Phys",
    publisher = "Springer Nature",
    title = "Electric displacement as the fundamental variable in electronic-structure calculations",
    issn = "1745-2473, 1745-2481",
    year = "2009",
    month = "February"
}

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Stengel2013

Massimiliano Stengel
Flexoelectricity from density-functional perturbation theory
Physical Review B 88, 174106 (2013)
URL: http://link.aps.org/doi/10.1103/PhysRevB.88.174106
bibtex

@article{Stengel2013,
    author = "Stengel, Massimiliano",
    doi = "10.1103/PhysRevB.88.174106",
    issn = "1098-0121",
    journal = "Physical Review B",
    month = "nov",
    number = "17",
    pages = "174106",
    publisher = "American Physical Society",
    title = "Flexoelectricity from density-functional perturbation theory",
    url = "http://link.aps.org/doi/10.1103/PhysRevB.88.174106",
    volume = "88",
    year = "2013"
}

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Stengel2014

Massimiliano Stengel
Surface control of flexoelectricity
Physical Review B 90, 201112 (2014)
URL: http://link.aps.org/doi/10.1103/PhysRevB.90.201112
bibtex

@article{Stengel2014,
    author = "Stengel, Massimiliano",
    doi = "10.1103/PhysRevB.90.201112",
    issn = "1098-0121",
    journal = "Physical Review B",
    month = "nov",
    number = "20",
    pages = "201112",
    publisher = "American Physical Society",
    title = "Surface control of flexoelectricity",
    url = "http://link.aps.org/doi/10.1103/PhysRevB.90.201112",
    volume = "90",
    year = "2014"
}

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Stengel2015

Massimiliano Stengel
From flexoelectricity to absolute deformation potentials: The case ofSrTiO3
Phys. Rev. B 92, (2015)
URL: http://dx.doi.org/10.1103/physrevb.92.205115
bibtex

@article{Stengel2015,
    author = "Stengel, Massimiliano",
    doi = "10.1103/physrevb.92.205115",
    number = "20",
    source = "Crossref",
    url = "http://dx.doi.org/10.1103/physrevb.92.205115",
    volume = "92",
    journal = "Phys. Rev. B",
    publisher = "American Physical Society (APS)",
    title = "From flexoelectricity to absolute deformation potentials: The case ofSrTiO3",
    issn = "1098-0121, 1550-235X",
    year = "2015",
    month = "November"
}

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Stengel2016

Massimiliano Stengel, David Vanderbilt
First-principles theory of flexoelectricity
World Scientific Publishing Co. (2016)

bibtex

@incollection{Stengel2016,
    author = "Stengel, Massimiliano and Vanderbilt, David",
    editor = "Tagantsev, Alexander K. and Yudin, Petr V.",
    address = "Singapore",
    booktitle = "Flexoelectricity in Solids From Theory to Applications",
    chapter = "2",
    pages = "31–110",
    publisher = "World Scientific Publishing Co.",
    title = "First-principles theory of flexoelectricity",
    year = "2016"
}

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Stengel2016a

Massimiliano Stengel
Unified \emphab initio formulation of flexoelectricity and strain-gradient elasticity
Physical Review B 93, 245107 (2016)
URL: http://link.aps.org/doi/10.1103/PhysRevB.93.245107
bibtex

@article{Stengel2016a,
    author = "Stengel, Massimiliano",
    doi = "10.1103/PhysRevB.93.245107",
    issn = "2469-9950",
    journal = "Physical Review B",
    month = "jun",
    number = "24",
    pages = "245107",
    publisher = "American Physical Society",
    title = "Unified \emph{ab initio} formulation of flexoelectricity and strain-gradient elasticity",
    url = "http://link.aps.org/doi/10.1103/PhysRevB.93.245107",
    volume = "93",
    year = "2016"
}

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Stephens1994

P. J. Stephens, F. J. Devlin, C. F. Chabalowski, M. J. Frisch
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
J. Phys. Chem. 98, 11623-11627 (1994)
URL: http://dx.doi.org/10.1021/j100096a001
bibtex

@article{Stephens1994,
    author = "Stephens, P. J. and Devlin, F. J. and Chabalowski, C. F. and Frisch, M. J.",
    publisher = "American Chemical Society (ACS)",
    doi = "10.1021/j100096a001",
    title = "Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields",
    url = "http://dx.doi.org/10.1021/j100096a001",
    journal = "J. Phys. Chem.",
    issn = "0022-3654, 1541-5740",
    number = "45",
    month = "November",
    volume = "98",
    source = "Crossref",
    year = "1994",
    pages = "11623-11627"
}

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Sterne1991

P. A. Sterne, J. H. Kaiser
First-principles calculation of positron lifetimes in solids
Phys. Rev. B 43, 13892-13898 (1991)
URL: https://doi.org/10.1103/physrevb.43.13892
bibtex

@article{Sterne1991,
    author = "Sterne, P. A. and Kaiser, J. H.",
    doi = "10.1103/physrevb.43.13892",
    issn = "0163-1829, 1095-3795",
    journal = "Phys. Rev. B",
    month = "June",
    number = "17",
    pages = "13892-13898",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "First-principles calculation of positron lifetimes in solids",
    url = "https://doi.org/10.1103/physrevb.43.13892",
    volume = "43",
    year = "1991"
}

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Sun2011

Jianwei Sun, Martijn Marsman, Gábor I. Csonka, Adrienn Ruzsinszky, Pan Hao, Yoon-Suk Kim, Georg Kresse, John P. Perdew
Self-consistent meta-generalized gradient approximation within the projector-augmented-wave method
Phys. Rev. B 84, (2011)
URL: http://dx.doi.org/10.1103/physrevb.84.035117
bibtex

@article{Sun2011,
    author = "Sun, Jianwei and Marsman, Martijn and Csonka, Gábor I. and Ruzsinszky, Adrienn and Hao, Pan and Kim, Yoon-Suk and Kresse, Georg and Perdew, John P.",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevb.84.035117",
    title = "Self-consistent meta-generalized gradient approximation within the projector-augmented-wave method",
    url = "http://dx.doi.org/10.1103/physrevb.84.035117",
    journal = "Phys. Rev. B",
    issn = "1098-0121, 1550-235X",
    number = "3",
    month = "July",
    volume = "84",
    source = "Crossref",
    year = "2011"
}

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Sutton1953

Paul M. Sutton
The Variation of the Elastic Constants of Crystalline Aluminum with Temperature between 63$^\circ$ K and 773$^\circ$ K
Phys. Rev. 91, 816–821 (1953)
URL: https://link.aps.org/doi/10.1103/PhysRev.91.816
bibtex

@article{Sutton1953,
    author = "Sutton, Paul M.",
    title = "The Variation of the Elastic Constants of Crystalline Aluminum with Temperature between 63$^\circ$ K and 773$^\circ$ K",
    journal = "Phys. Rev.",
    volume = "91",
    issue = "4",
    pages = "816--821",
    numpages = "0",
    year = "1953",
    month = "Aug",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRev.91.816",
    url = "https://link.aps.org/doi/10.1103/PhysRev.91.816"
}

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Svane1987

A. Svane, E. Antoncik
Theoretical investigation of the isomer shifts of the $Sn^1$$^1$$^9$ Mössbauer isotope
Phys. Rev. B 35, 4611-4624 (1987)
URL: http://dx.doi.org/10.1103/physrevb.35.4611
bibtex

@article{Svane1987,
    author = "Svane, A. and Antoncik, E.",
    source = "Crossref",
    url = "http://dx.doi.org/10.1103/physrevb.35.4611",
    month = "April",
    issn = "0163-1829",
    pages = "4611-4624",
    volume = "35",
    doi = "10.1103/physrevb.35.4611",
    publisher = "American Physical Society (APS)",
    number = "10",
    year = "1987",
    title = "Theoretical investigation of the isomer shifts of the $Sn^1$$^1$$^9$ Mössbauer isotope",
    journal = "Phys. Rev. B"
}

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Svane1997

A. Svane, N. E. Christensen, C. O. Rodriguez, M. Methfessel
Calculations of hyperfine parameters in tin compounds
Phys. Rev. B 55, 12572-12577 (1997)
URL: http://dx.doi.org/10.1103/physrevb.55.12572
bibtex

@article{Svane1997,
    author = "Svane, A. and Christensen, N. E. and Rodriguez, C. O. and Methfessel, M.",
    volume = "55",
    month = "May",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevb.55.12572",
    number = "18",
    pages = "12572-12577",
    url = "http://dx.doi.org/10.1103/physrevb.55.12572",
    source = "Crossref",
    journal = "Phys. Rev. B",
    year = "1997",
    issn = "0163-1829, 1095-3795",
    title = "Calculations of hyperfine parameters in tin compounds"
}

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Swart2009

Marcel Swart, Miquel Solà, F. Matthias Bickelhaupt
A new all-round density functional based on spin states and $S_N2$ barriers
J. Chem. Phys. 131, 094103 (2009)
URL: http://dx.doi.org/10.1063/1.3213193
bibtex

@article{Swart2009,
    author = "Swart, Marcel and Solà, Miquel and Bickelhaupt, F. Matthias",
    publisher = "AIP Publishing",
    doi = "10.1063/1.3213193",
    title = "A new all-round density functional based on spin states and ${S}\_{N}{2}$ barriers",
    url = "http://dx.doi.org/10.1063/1.3213193",
    journal = "J. Chem. Phys.",
    issn = "0021-9606",
    number = "9",
    volume = "131",
    source = "Crossref",
    year = "2009",
    pages = "094103"
}

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Swart2009a

Marcel Swart, Miquel, Solà, F. Matthias Bickelhaupt
Switching between OPTX and PBE exchange functionals
Journal of Computational Methods in Sciences and Engineering 9, 69-77 (2009)
URL: https://content.iospress.com/articles/journal-of-computational-methods-in-sciences-and-engineering/jcm00230
bibtex

@article{Swart2009a,
    author = "Swart, Marcel and Solà, Miquel, and Bickelhaupt, F. Matthias",
    title = "Switching between OPTX and PBE exchange functionals",
    journal = "Journal of Computational Methods in Sciences and Engineering",
    volume = "9",
    number = "1",
    pages = "69-77",
    year = "2009",
    url = "https://content.iospress.com/articles/journal-of-computational-methods-in-sciences-and-engineering/jcm00230"
}

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Swope1982

William C Swope, Hans C Andersen, Peter H Berens, Kent R Wilson
A computer simulation method for the calculation of equilibrium constants for the formation of physical clusters of molecules: Application to small water clusters
The Journal of Chemical Physics 76, 637–649 (1982)

bibtex

@article{Swope1982,
    author = "Swope, William C and Andersen, Hans C and Berens, Peter H and Wilson, Kent R",
    title = "A computer simulation method for the calculation of equilibrium constants for the formation of physical clusters of molecules: Application to small water clusters",
    journal = "The Journal of Chemical Physics",
    volume = "76",
    number = "1",
    pages = "637--649",
    year = "1982",
    publisher = "AIP"
}

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Tal2021

Alexey Tal, Wei Chen, Alfredo Pasquarello
Vertex function compliant with the Ward identity for quasiparticle self-consistent calculations beyond $GW$
Phys. Rev. B 103, L161104 (2021)
DOI: https://doi.org/10.1103/PhysRevB.103.L161104
bibtex

@article{Tal2021,
    author = "Tal, Alexey and Chen, Wei and Pasquarello, Alfredo",
    title = "Vertex function compliant with the Ward identity for quasiparticle self-consistent calculations beyond $GW$",
    journal = "Phys. Rev. B",
    volume = "103",
    pages = "L161104",
    year = "2021",
    doi = "10.1103/PhysRevB.103.L161104"
}

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Tao2003

Jianmin Tao, John P. Perdew, Viktor N. Staroverov, Gustavo E. Scuseria
Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids
Phys. Rev. Lett. 91, (2003)
URL: http://dx.doi.org/10.1103/physrevlett.91.146401
bibtex

@article{Tao2003,
    author = "Tao, Jianmin and Perdew, John P. and Staroverov, Viktor N. and Scuseria, Gustavo E.",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevlett.91.146401",
    title = "Climbing the Density Functional Ladder: {Nonempirical} Meta--Generalized Gradient Approximation Designed for Molecules and Solids",
    url = "http://dx.doi.org/10.1103/physrevlett.91.146401",
    journal = "Phys. Rev. Lett.",
    issn = "0031-9007, 1079-7114",
    number = "14",
    month = "September",
    volume = "91",
    source = "Crossref",
    year = "2003"
}

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Taut1985

M Taut
Frequency moments of the dielectric function for an inhomogeneous electron gas
Journal of Physics C: Solid State Physics 18, 2677 (1985)

bibtex

@article{Taut1985,
    author = "Taut, M",
    title = "Frequency moments of the dielectric function for an inhomogeneous electron gas",
    journal = "Journal of Physics C: Solid State Physics",
    volume = "18",
    number = "13",
    pages = "2677",
    year = "1985",
    publisher = "IOP Publishing"
}

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Testlink2019

B builbot
Block Locally Optimal Preconditioned Eigenvalue Xolvers (BLOPEX) in Hypre and PETSc
SIAM J. Sci. Comput. 29, 2224-2239 (2019)
URL: http://dx.doi.orgg/10.1137/060661624
bibtex

@article{Testlink2019,
    author = "builbot, B",
    doi = "10.1137/060661624",
    number = "5",
    pages = "2224-2239",
    source = "Crossref",
    url = "http://dx.doi.orgg/10.1137/060661624",
    volume = "29",
    journal = "SIAM J. Sci. Comput.",
    publisher = "Society for Industrial \\& Applied Mathematics (SIAM)",
    title = "Block Locally Optimal Preconditioned Eigenvalue Xolvers {(BLOPEX)} in Hypre and {PETSc}",
    issn = "1064-8275, 1095-7197",
    year = "2019",
    month = "January"
}

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Testlink2019a

P. B. Allen, M. Cardona
Temperature dependence of the direct gap of Si and Ge
Phys. Rev. B 27, 4760-4769 (1983)
URL: https://doi.org/10.1102/physrevb.27.4760
bibtex

@article{Testlink2019a,
    author = "Allen, P. B. and Cardona, M.",
    doi = "10.1103/physrevb.27.4760",
    issn = "0163-1829",
    journal = "Phys. Rev. B",
    month = "April",
    number = "8",
    pages = "4760-4769",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Temperature dependence of the direct gap of Si and Ge",
    url = "https://doi.org/10.1102/physrevb.27.4760",
    volume = "27",
    year = "1983"
}

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Testlink2019b

P. B. Allen, T. Berlijn, D. A. Casavant, J. M. Soler
Recovering hidden Bloch character: Unfolding electrons, phonons, and slabs
Phys. Rev. B 87, 085322 (2013)
URL: https://doi.org/10.1103/physrevb.87.085323
bibtex

@article{Testlink2019b,
    author = "Allen, P. B. and Berlijn, T. and Casavant, D. A. and Soler, J. M.",
    doi = "10.1103/physrevb.87.085322",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "February",
    number = "8",
    pages = "085322",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Recovering hidden Bloch character: {Unfolding} electrons, phonons, and slabs",
    url = "https://doi.org/10.1103/physrevb.87.085323",
    volume = "87",
    year = "2013"
}

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Thonhauser2009

T. Thonhauser, D. Ceresoli, A. A. Mostofi, N. Marzari, R. Resta, D. Vanderbilt
A converse approach to the calculation of NMR shielding tensors
J. Chem. Phys. 131, 101101 (2009)
URL: https://aip.scitation.org/doi/abs/10.1063/1.3216028
bibtex

@article{Thonhauser2009,
    author = "Thonhauser, T. and Ceresoli, D. and Mostofi, A. A. and Marzari, N. and Resta, R. and Vanderbilt, D.",
    journal = "J. Chem. Phys.",
    pages = "101101",
    title = "A converse approach to the calculation of {NMR} shielding tensors",
    volume = "131",
    year = "2009",
    url = "https://aip.scitation.org/doi/abs/10.1063/1.3216028",
    doi = "10.1063/1.3216028"
}

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Tognetti2008

Vincent Tognetti, Pietro Cortona, Carlo Adamo
Increasing physical constraints and improving performances in a parameter-free GGA functional
Chemical Physics Letters 460, 536-539 (2008)
URL: http://dx.doi.org/10.1016/j.cplett.2008.06.032
bibtex

@article{Tognetti2008,
    author = "Tognetti, Vincent and Cortona, Pietro and Adamo, Carlo",
    publisher = "Elsevier BV",
    doi = "10.1016/j.cplett.2008.06.032",
    title = "Increasing physical constraints and improving performances in a parameter-free {GGA} functional",
    url = "http://dx.doi.org/10.1016/j.cplett.2008.06.032",
    journal = "Chemical Physics Letters",
    issn = "0009-2614",
    number = "4-6",
    month = "July",
    volume = "460",
    source = "Crossref",
    year = "2008",
    pages = "536-539"
}

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Tognetti2008a

Vincent Tognetti, Pietro Cortona, Carlo Adamo
A new parameter-free correlation functional based on an average atomic reduced density gradient analysis
The Journal of Chemical Physics 128, 034101 (2008)
URL: http://dx.doi.org/10.1063/1.2816137
bibtex

@article{Tognetti2008a,
    author = "Tognetti, Vincent and Cortona, Pietro and Adamo, Carlo",
    publisher = "AIP Publishing",
    doi = "10.1063/1.2816137",
    title = "A new parameter-free correlation functional based on an average atomic reduced density gradient analysis",
    url = "http://dx.doi.org/10.1063/1.2816137",
    journal = "The Journal of Chemical Physics",
    issn = "0021-9606, 1089-7690",
    number = "3",
    month = "January",
    volume = "128",
    source = "Crossref",
    year = "2008",
    pages = "034101"
}

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Tognetti2009

Vincent Tognetti, Carlo Adamo
Optimized GGA Functional for Proton Transfer Reactions
J. Phys. Chem. A 113, 14415-14419 (2009)
URL: http://dx.doi.org/10.1021/jp903672e
bibtex

@article{Tognetti2009,
    author = "Tognetti, Vincent and Adamo, Carlo",
    publisher = "American Chemical Society (ACS)",
    doi = "10.1021/jp903672e",
    title = "Optimized {GGA} Functional for Proton Transfer Reactions",
    url = "http://dx.doi.org/10.1021/jp903672e",
    journal = "J. Phys. Chem. A",
    issn = "1089-5639, 1520-5215",
    number = "52",
    month = "December",
    volume = "113",
    source = "Crossref",
    year = "2009",
    pages = "14415-14419"
}

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Torrent2008

Marc Torrent, François Jollet, François Bottin, Gilles Zérah, Xavier Gonze
Implementation of the projector augmented-wave method in the ABINIT code: Application to the study of iron under pressure
Computational Materials Science 42, 337-351 (2008)
URL: https://doi.org/10.1016/j.commatsci.2007.07.020
bibtex

@article{Torrent2008,
    author = "Torrent, Marc and Jollet, François and Bottin, François and Zérah, Gilles and Gonze, Xavier",
    doi = "10.1016/j.commatsci.2007.07.020",
    issn = "0927-0256",
    journal = "Computational Materials Science",
    month = "April",
    number = "2",
    pages = "337-351",
    publisher = "Elsevier BV",
    source = "Crossref",
    title = "Implementation of the projector augmented-wave method in the {ABINIT} code: {Application} to the study of iron under pressure",
    url = "https://doi.org/10.1016/j.commatsci.2007.07.020",
    volume = "42",
    year = "2008"
}

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Torrent2010

Marc Torrent, N.A.W. Holzwarth, François Jollet, David Harris, Nicholas Lepley, Xiao Xu
Electronic structure packages: Two implementations of the projector augmented wave (PAW) formalism
Computer Physics Communications 181, 1862-1867 (2010)
URL: http://dx.doi.org/10.1016/j.cpc.2010.07.036
bibtex

@article{Torrent2010,
    author = "Torrent, Marc and Holzwarth, N.A.W. and Jollet, François and Harris, David and Lepley, Nicholas and Xu, Xiao",
    publisher = "Elsevier BV",
    doi = "10.1016/j.cpc.2010.07.036",
    title = "Electronic structure packages: {Two} implementations of the projector augmented wave {(PAW)} formalism",
    url = "http://dx.doi.org/10.1016/j.cpc.2010.07.036",
    journal = "Computer Physics Communications",
    issn = "0010-4655",
    number = "11",
    month = "November",
    volume = "181",
    source = "Crossref",
    year = "2010",
    pages = "1862-1867"
}

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Tozer1997

David J. Tozer, Nicholas C. Handy, William H. Green
Exchange-correlation functionals from ab initio electron densities
Chemical Physics Letters 273, 183-194 (1997)
URL: http://dx.doi.org/10.1016/s0009-2614(97)00586-1
bibtex

@article{Tozer1997,
    author = "Tozer, David J. and Handy, Nicholas C. and Green, William H.",
    publisher = "Elsevier BV",
    doi = "10.1016/s0009-2614(97)00586-1",
    title = "Exchange-correlation functionals from ab initio electron densities",
    url = "http://dx.doi.org/10.1016/s0009-2614(97)00586-1",
    journal = "Chemical Physics Letters",
    issn = "0009-2614",
    number = "3-4",
    month = "July",
    volume = "273",
    source = "Crossref",
    year = "1997",
    pages = "183-194"
}

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Tozer1998

David J. Tozer, Nicholas C. Handy
The development of new exchange-correlation functionals
The Journal of Chemical Physics 108, 2545-2555 (1998)
URL: http://dx.doi.org/10.1063/1.475638
bibtex

@article{Tozer1998,
    author = "Tozer, David J. and Handy, Nicholas C.",
    publisher = "AIP Publishing",
    doi = "10.1063/1.475638",
    title = "The development of new exchange-correlation functionals",
    url = "http://dx.doi.org/10.1063/1.475638",
    journal = "The Journal of Chemical Physics",
    issn = "0021-9606, 1089-7690",
    number = "6",
    month = "February",
    volume = "108",
    source = "Crossref",
    year = "1998",
    pages = "2545-2555"
}

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Tozer1998a

David J. Tozer, Nicholas C. Handy
Development of New Exchange-Correlation Functionals. 2
J. Phys. Chem. A 102, 3162-3168 (1998)
URL: http://dx.doi.org/10.1021/jp980259s
bibtex

@article{Tozer1998a,
    author = "Tozer, David J. and Handy, Nicholas C.",
    publisher = "American Chemical Society (ACS)",
    doi = "10.1021/jp980259s",
    title = "Development of New Exchange-Correlation Functionals. 2",
    url = "http://dx.doi.org/10.1021/jp980259s",
    journal = "J. Phys. Chem. A",
    issn = "1089-5639, 1520-5215",
    number = "18",
    month = "April",
    volume = "102",
    source = "Crossref",
    year = "1998",
    pages = "3162-3168"
}

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Tran2009

Fabien Tran, Peter Blaha
Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential
Phys. Rev. Lett. 102, 226401 (2009)
URL: https://doi.org/10.1103/physrevlett.102.226401
bibtex

@article{Tran2009,
    author = "Tran, Fabien and Blaha, Peter",
    doi = "10.1103/physrevlett.102.226401",
    issn = "0031-9007, 1079-7114",
    journal = "Phys. Rev. Lett.",
    month = "June",
    number = "22",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential",
    url = "https://doi.org/10.1103/physrevlett.102.226401",
    volume = "102",
    year = "2009",
    pages = "226401"
}

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Tremblay2017

Andr'e-Marie Tremblay
Probl'eme 'a N-corps (2017)
URL: https://www.physique.usherbrooke.ca/pages/en/node/3436
bibtex

@misc{Tremblay2017,
    author = "Tremblay, Andr\'e-Marie",
    title = "Probl\'eme \'a N-corps",
    note = "Notes de cours",
    howpublished = {available <a href="https://www.physique.usherbrooke.ca/pages/en/node/3436">here</a>},
    url = "https://www.physique.usherbrooke.ca/pages/en/node/3436",
    year = "2017"
}

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Troullier1991

N. Troullier, José Luriaas Martins
Efficient pseudopotentials for plane-wave calculations
Phys. Rev. B 43, 1993-2006 (1991)
URL: https://doi.org/10.1103/physrevb.43.1993
bibtex

@article{Troullier1991,
    author = "Troullier, N. and Martins, José Luriaas",
    title = "Efficient pseudopotentials for plane-wave calculations",
    journal = "Phys. Rev. B",
    volume = "43",
    issue = "3",
    pages = "1993-2006",
    numpages = "0",
    year = "1991",
    month = "January",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevb.43.1993",
    url = "https://doi.org/10.1103/physrevb.43.1993",
    number = "3",
    source = "Crossref",
    issn = "0163-1829, 1095-3795"
}

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Trueblood1996

K. N. Trueblood, H.-B. B{"{u}}rgi, H. Burzlaff, J. D. Dunitz, C. M. Gramaccioli, H. H. Schulz, U. Shmueli, S. C. Abrahams
Atomic Dispacement Parameter Nomenclature. Report of a Subcommittee on Atomic Displacement Parameter Nomenclature
Acta Crystallographica Section A 52, 770–781 (1996)
URL: https://doi.org/10.1107/S0108767396005697
bibtex

@article{Trueblood1996,
    author = {Trueblood, K. N. and B{\"{u}}rgi, H.-B. and Burzlaff, H. and Dunitz, J. D. and Gramaccioli, C. M. and Schulz, H. H. and Shmueli, U. and Abrahams, S. C.},
    title = "{Atomic Dispacement Parameter Nomenclature. Report of a Subcommittee on Atomic Displacement Parameter Nomenclature}",
    journal = "Acta Crystallographica Section A",
    year = "1996",
    volume = "52",
    number = "5",
    pages = "770--781",
    month = "Sep",
    doi = "10.1107/S0108767396005697",
    url = "https://doi.org/10.1107/S0108767396005697"
}

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Tsuneda1999

Takao Tsuneda, Toshihisa Suzumura, Kimihiko Hirao
A reexamination of exchange energy functionals
The Journal of Chemical Physics 111, 5656-5667 (1999)
URL: http://dx.doi.org/10.1063/1.479954
bibtex

@article{Tsuneda1999,
    author = "Tsuneda, Takao and Suzumura, Toshihisa and Hirao, Kimihiko",
    publisher = "AIP Publishing",
    doi = "10.1063/1.479954",
    title = "A reexamination of exchange energy functionals",
    url = "http://dx.doi.org/10.1063/1.479954",
    journal = "The Journal of Chemical Physics",
    issn = "0021-9606, 1089-7690",
    number = "13",
    month = "October",
    volume = "111",
    source = "Crossref",
    year = "1999",
    pages = "5656-5667"
}

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Tuckerman1996

Mark E. Tuckerman, Dominik Marx, Michael L. Klein, Michele Parrinello
Efficient and general algorithms for path integral Car–Parrinello molecular dynamics
The Journal of Chemical Physics 104, 5579-5588 (1996)
URL: https://doi.org/10.1063/1.471771
bibtex

@article{Tuckerman1996,
    author = "Tuckerman, Mark E. and Marx, Dominik and Klein, Michael L. and Parrinello, Michele",
    doi = "10.1063/1.471771",
    issn = "0021-9606, 1089-7690",
    journal = "The Journal of Chemical Physics",
    month = "April",
    number = "14",
    pages = "5579-5588",
    publisher = "AIP Publishing",
    source = "Crossref",
    title = "Efficient and general algorithms for path integral {Car–Parrinello} molecular dynamics",
    url = "https://doi.org/10.1063/1.471771",
    volume = "104",
    year = "1996"
}

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Tuomisto2013

Filip Tuomisto, Ilja Makkonen
Defect identification in semiconductors with positron annihilation: Experiment and theory
Rev. Mod. Phys. 85, 1583-1631 (2013)
URL: https://doi.org/10.1103/revmodphys.85.1583
bibtex

@article{Tuomisto2013,
    author = "Tuomisto, Filip and Makkonen, Ilja",
    doi = "10.1103/revmodphys.85.1583",
    issn = "0034-6861, 1539-0756",
    journal = "Rev. Mod. Phys.",
    month = "November",
    number = "4",
    pages = "1583-1631",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Defect identification in semiconductors with positron annihilation: {Experiment} and theory",
    url = "https://doi.org/10.1103/revmodphys.85.1583",
    volume = "85",
    year = "2013"
}

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Uehara2000

Kentaro Uehara, John S. Tse
Calculations of transport properties with the linearized augmented plane-wave method
Phys. Rev. B 61, 1639-1642 (2000)
URL: https://doi.org/10.1103/physrevb.61.1639
bibtex

@article{Uehara2000,
    author = "Uehara, Kentaro and Tse, John S.",
    doi = "10.1103/physrevb.61.1639",
    issn = "0163-1829, 1095-3795",
    journal = "Phys. Rev. B",
    month = "January",
    number = "3",
    pages = "1639-1642",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Calculations of transport properties with the linearized augmented plane-wave method",
    url = "https://doi.org/10.1103/physrevb.61.1639",
    volume = "61",
    year = "2000"
}

Close

Umari2003

P. Umari, Xavier Gonze, Alfredo Pasquarello
Concentration of Small Ring Structures in Vitreous Silica from a First-Principles Analysis of the Raman Spectrum
Phys. Rev. Lett. 90, (2003)
URL: http://dx.doi.org/10.1103/physrevlett.90.027401
bibtex

@article{Umari2003,
    author = "Umari, P. and Gonze, Xavier and Pasquarello, Alfredo",
    doi = "10.1103/physrevlett.90.027401",
    number = "2",
    source = "Crossref",
    url = "http://dx.doi.org/10.1103/physrevlett.90.027401",
    volume = "90",
    journal = "Phys. Rev. Lett.",
    publisher = "American Physical Society (APS)",
    title = "Concentration of Small Ring Structures in Vitreous Silica from a First-Principles Analysis of the {Raman} Spectrum",
    issn = "0031-9007, 1079-7114",
    year = "2003",
    month = "January"
}

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Umari2004

P. Umari, Xavier Gonze, Alfredo Pasquarello
Density-functional perturbational theory for dielectric tensors in the ultrasoft pseudopotential scheme
Phys. Rev. B 69, 235102 (2004)
URL: https://link.aps.org/doi/10.1103/PhysRevB.69.235102
bibtex

@article{Umari2004,
    author = "Umari, P. and Gonze, Xavier and Pasquarello, Alfredo",
    title = "Density-functional perturbational theory for dielectric tensors in the ultrasoft pseudopotential scheme",
    journal = "Phys. Rev. B",
    volume = "69",
    issue = "23",
    pages = "235102",
    numpages = "11",
    year = "2004",
    month = "Jun",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.69.235102",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.69.235102"
}

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Vaara2003relativistic

Juha Vaara, Pekka Pyykkö
Relativistic, nearly basis-set-limit nuclear magnetic shielding constants of the rare gases He–Rn: A way to absolute nuclear magnetic resonance shielding scales
J. Chem. Phys. 118, 2973–2976 (2003)
URL: https://doi.org/10.1063/1.1545718
bibtex

@article{Vaara2003relativistic,
    author = "Vaara, Juha and Pyykkö, Pekka",
    title = "Relativistic, nearly basis-set-limit nuclear magnetic shielding constants of the rare gases {He--Rn}: A way to absolute nuclear magnetic resonance shielding scales",
    journal = "J. Chem. Phys.",
    volume = "118",
    number = "7",
    pages = "2973--2976",
    year = "2003",
    publisher = "American Institute of Physics",
    url = "https://doi.org/10.1063/1.1545718"
}

Close

VanLeeuwen1994

R. van Leeuwen, E. J. Baerends
Exchange-correlation potential with correct asymptotic behavior
Phys. Rev. A 49, 2421–2431 (1994)
URL: https://link.aps.org/doi/10.1103/PhysRevA.49.2421
bibtex

@article{VanLeeuwen1994,
    author = "van Leeuwen, R. and Baerends, E. J.",
    title = "Exchange-correlation potential with correct asymptotic behavior",
    journal = "Phys. Rev. A",
    volume = "49",
    issue = "4",
    pages = "2421--2431",
    numpages = "0",
    year = "1994",
    month = "Apr",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevA.49.2421",
    url = "https://link.aps.org/doi/10.1103/PhysRevA.49.2421"
}

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Vanden2006

Eric Vanden-Eijnden, Giovanni Ciccotti
Second-order integrators for Langevin equations with holonomic constraints
Chemical physics letters 429, 310–316 (2006)

bibtex

@article{Vanden2006,
    author = "Vanden-Eijnden, Eric and Ciccotti, Giovanni",
    title = "Second-order integrators for Langevin equations with holonomic constraints",
    journal = "Chemical physics letters",
    volume = "429",
    number = "1-3",
    pages = "310--316",
    year = "2006",
    publisher = "Elsevier"
}

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Vanderbilt1993

David Vanderbilt, R. D. King-Smith
Electric polarization as a bulk quantity and its relation to surface charge
Phys. Rev. B 48, 4442-4455 (1993)
URL: http://dx.doi.org/10.1103/physrevb.48.4442
bibtex

@article{Vanderbilt1993,
    author = "Vanderbilt, David and King-Smith, R. D.",
    doi = "10.1103/physrevb.48.4442",
    number = "7",
    pages = "4442-4455",
    source = "Crossref",
    url = "http://dx.doi.org/10.1103/physrevb.48.4442",
    volume = "48",
    journal = "Phys. Rev. B",
    publisher = "American Physical Society (APS)",
    title = "Electric polarization as a bulk quantity and its relation to surface charge",
    issn = "0163-1829, 1095-3795",
    year = "1993",
    month = "August"
}

Close

Vanderbilt1998

D. Vanderbilt, R. D. King-Smith
Electronic polarization in the ultrasoft pseudopotential formalism
arXiv/cond-mat 9801, (1998)
URL: https://arxiv.org/abs/cond-mat/9801177
bibtex

@article{Vanderbilt1998,
    author = "Vanderbilt, D. and King-Smith, R. D.",
    journal = "arXiv/cond-mat",
    title = "Electronic polarization in the ultrasoft pseudopotential formalism",
    url = "https://arxiv.org/abs/cond-mat/9801177",
    volume = "9801",
    year = "1998"
}

Close

Vanderbilt2000

D Vanderbilt
Berry-phase theory of proper piezoelectric response
Journal of Physics and Chemistry of Solids 61, 147 - 151 (2000)
URL: http://www.sciencedirect.com/science/article/pii/S0022369799002735
bibtex

@article{Vanderbilt2000,
    author = "Vanderbilt, D",
    title = "Berry-phase theory of proper piezoelectric response",
    journal = "Journal of Physics and Chemistry of Solids",
    volume = "61",
    number = "2",
    pages = "147 - 151",
    year = "2000",
    issn = "0022-3697",
    doi = "https://doi.org/10.1016/S0022-3697(99)00273-5",
    url = "http://www.sciencedirect.com/science/article/pii/S0022369799002735",
    keywords = "Berry phase"
}

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Vanderbilt2018

David Vanderbilt
Berry Phases in Electronic Structure Theory: Electric Polarization, Orbital Magnetization and Topological Insulators
Cambridge University Press (2018)

bibtex

@book{Vanderbilt2018,
    author = "Vanderbilt, David",
    title = "Berry Phases in Electronic Structure Theory: Electric Polarization, Orbital Magnetization and Topological Insulators",
    year = "2018",
    publisher = "Cambridge University Press"
}

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Vansetten2018

M. J. Van Setten, Matteo Giantomassi, Eric Bousquet, Matthieu J Verstraete, Donald R Hamann, Xavier Gonze, G-M Rignanese
The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table
Comput. Phys. Commun. 226, 39–54 (2018)
DOI: https://doi.org/10.1016/j.cpc.2018.01.012
bibtex

@article{Vansetten2018,
    author = "Van Setten, M. J. and Giantomassi, Matteo and Bousquet, Eric and Verstraete, Matthieu J and Hamann, Donald R and Gonze, Xavier and Rignanese, G-M",
    title = "The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table",
    journal = "Comput. Phys. Commun.",
    volume = "226",
    pages = "39--54",
    year = "2018",
    publisher = "Elsevier",
    doi = "10.1016/j.cpc.2018.01.012"
}

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Vantroeye2016

Benoit Van Troeye, Marc Torrent, Xavier Gonze
Interatomic force constants including the DFT-D dispersion contribution
Phys. Rev. B 93, 144304 (2016)
URL: https://doi.org/10.1103/physrevb.93.144304
bibtex

@article{Vantroeye2016,
    author = "Van Troeye, Benoit and Torrent, Marc and Gonze, Xavier",
    doi = "10.1103/physrevb.93.144304",
    issn = "2469-9950, 2469-9969",
    journal = "Phys. Rev. B",
    month = "April",
    number = "14",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Interatomic force constants including the {DFT}-D dispersion contribution",
    url = "https://doi.org/10.1103/physrevb.93.144304",
    volume = "93",
    year = "2016",
    pages = "144304"
}

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Vasilchenko2022

Vasilii Vasilchenko, Andriy Zhugayevych, Xavier Gonze
Variational Polaron Equations Applied to the Anisotropic Frohlich Model
Phys. Rev. B 105, 214301 (2022)

bibtex

@article{Vasilchenko2022,
    author = "Vasilchenko, Vasilii and Zhugayevych, Andriy and Gonze, Xavier",
    journal = "Phys. Rev. B",
    pages = "214301",
    title = "Variational Polaron Equations Applied to the Anisotropic Frohlich Model",
    volume = "105",
    year = "2022"
}

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Vasiliev1998

Igor Vasiliev, Serdar Öğüt, James R. Chelikowsky
Ab InitioExcitation Spectra and Collective Electronic Response in Atoms and Clusters
Phys. Rev. Lett. 82, 1919-1922 (1999)
URL: https://doi.org/10.1103/physrevlett.82.1919
bibtex

@article{Vasiliev1998,
    author = "Vasiliev, Igor and Öğüt, Serdar and Chelikowsky, James R.",
    doi = "10.1103/physrevlett.82.1919",
    issn = "0031-9007, 1079-7114",
    journal = "Phys. Rev. Lett.",
    month = "March",
    number = "9",
    pages = "1919-1922",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Ab {InitioExcitation} Spectra and Collective Electronic Response in Atoms and Clusters",
    url = "https://doi.org/10.1103/physrevlett.82.1919",
    volume = "82",
    year = "1999"
}

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Vaugier2012

Loïg Vaugier, Hong Jiang, Silke Biermann
HubbardUand Hund exchangeJin transition metal oxides: Screening versus localization trends from constrained random phase approximation
Phys. Rev. B 86, 165105 (2012)
URL: https://doi.org/10.1103/physrevb.86.165105
bibtex

@article{Vaugier2012,
    author = "Vaugier, Loïg and Jiang, Hong and Biermann, Silke",
    doi = "10.1103/physrevb.86.165105",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "October",
    number = "16",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "{HubbardUand} Hund {exchangeJin} transition metal oxides: {Screening} versus localization trends from constrained random phase approximation",
    url = "https://doi.org/10.1103/physrevb.86.165105",
    volume = "86",
    year = "2012",
    pages = "165105"
}

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Veithen2002

M. Veithen, X. Gonze, Ph. Ghosez
Electron localization: Band-by-band decomposition and application to oxides
Phys. Rev. B 66, 235113 (2002)
URL: https://doi.org/10.1103/physrevb.66.235113
bibtex

@article{Veithen2002,
    author = "Veithen, M. and Gonze, X. and Ghosez, Ph.",
    doi = "10.1103/physrevb.66.235113",
    issn = "0163-1829, 1095-3795",
    journal = "Phys. Rev. B",
    month = "December",
    number = "23",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Electron localization: {{Band}-by-band} decomposition and application to oxides",
    url = "https://doi.org/10.1103/physrevb.66.235113",
    volume = "66",
    year = "2002",
    pages = "235113"
}

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Veithen2005

M. Veithen, X. Gonze, Ph. Ghosez
Nonlinear optical susceptibilities, Raman efficiencies, and electro-optic tensors from first-principles density functional perturbation theory
Phys. Rev. B 71, 125107 (2005)
URL: https://doi.org/10.1103/physrevb.71.125107
bibtex

@article{Veithen2005,
    author = "Veithen, M. and Gonze, X. and Ghosez, Ph.",
    doi = "10.1103/physrevb.71.125107",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "March",
    number = "12",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Nonlinear optical susceptibilities, Raman efficiencies, and electro-optic tensors from first-principles density functional perturbation theory",
    url = "https://doi.org/10.1103/physrevb.71.125107",
    volume = "71",
    year = "2005",
    pages = "125107"
}

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Veithen2005a

M. Veithen, Ph. Ghosez
Temperature dependence of the electro-optic tensor and refractive indices of $BaTiO_3$ from first principles
Phys. Rev. B 71, 132101 (2005)
URL: https://doi.org/10.1103/physrevb.71.132101
bibtex

@article{Veithen2005a,
    author = "Veithen, M. and Ghosez, Ph.",
    doi = "10.1103/physrevb.71.132101",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "April",
    number = "13",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Temperature dependence of the electro-optic tensor and refractive indices of ${{BaTiO}}\_{3}$ from first principles",
    url = "https://doi.org/10.1103/physrevb.71.132101",
    volume = "71",
    year = "2005",
    pages = "132101"
}

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Verdi2015

Carla Verdi, Feliciano Giustino
Fr"ohlich Electron-Phonon Vertex from First Principles
Phys. Rev. Lett. 115, 176401 (2015)
URL: https://link.aps.org/doi/10.1103/PhysRevLett.115.176401
bibtex

@article{Verdi2015,
    author = "Verdi, Carla and Giustino, Feliciano",
    title = {Fr\"ohlich Electron-Phonon Vertex from First Principles},
    journal = "Phys. Rev. Lett.",
    volume = "115",
    issue = "17",
    pages = "176401",
    numpages = "5",
    year = "2015",
    month = "Oct",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevLett.115.176401",
    url = "https://link.aps.org/doi/10.1103/PhysRevLett.115.176401"
}

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Verstraete2002

Matthieu Verstraete, Xavier Gonze
Smearing scheme for finite-temperature electronic-structure calculations
Phys. Rev. B 65, 035111 (2001)
URL: https://link.aps.org/doi/10.1103/PhysRevB.65.035111
bibtex

@article{Verstraete2002,
    author = "Verstraete, Matthieu and Gonze, Xavier",
    title = "Smearing scheme for finite-temperature electronic-structure calculations",
    journal = "Phys. Rev. B",
    volume = "65",
    issue = "3",
    pages = "035111",
    numpages = "6",
    year = "2001",
    month = "Dec",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.65.035111",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.65.035111"
}

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VietAhn2019

Viet-Anh Ha, Guodong Yu, Francesco Ricci, Diana Dahliah, Michiel J. van Setten, Matteo Giantomassi, Gian-Marco Rignanese, Geoffroy Hautier
Computationally driven high-throughput identification of CaTe and $\mathrmLi_3\mathrmSb$ as promising candidates for high-mobility $p$-type transparent conducting materials
Phys. Rev. Materials 3, 034601 (2019)
URL: https://link.aps.org/doi/10.1103/PhysRevMaterials.3.034601
bibtex

@article{VietAhn2019,
    author = "Ha, Viet-Anh and Yu, Guodong and Ricci, Francesco and Dahliah, Diana and van Setten, Michiel J. and Giantomassi, Matteo and Rignanese, Gian-Marco and Hautier, Geoffroy",
    title = "Computationally driven high-throughput identification of CaTe and ${\mathrm{Li}}\_{3}\mathrm{Sb}$ as promising candidates for high-mobility $p$-type transparent conducting materials",
    journal = "Phys. Rev. Materials",
    volume = "3",
    issue = "3",
    pages = "034601",
    numpages = "11",
    year = "2019",
    month = "Mar",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevMaterials.3.034601",
    url = "https://link.aps.org/doi/10.1103/PhysRevMaterials.3.034601"
}

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Vitos2000

L. Vitos, B. Johansson, J. Kollár, H. L. Skriver
Exchange energy in the local Airy gas approximation
Phys. Rev. B 62, 10046-10050 (2000)
URL: http://dx.doi.org/10.1103/physrevb.62.10046
bibtex

@article{Vitos2000,
    author = "Vitos, L. and Johansson, B. and Kollár, J. and Skriver, H. L.",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevb.62.10046",
    title = "Exchange energy in the local Airy gas approximation",
    url = "http://dx.doi.org/10.1103/physrevb.62.10046",
    journal = "Phys. Rev. B",
    issn = "0163-1829, 1095-3795",
    number = "15",
    month = "October",
    volume = "62",
    source = "Crossref",
    year = "2000",
    pages = "10046-10050"
}

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Vogel1995

Dirk Vogel, Peter Kr"uger, Johannes Pollmann
Ab initio electronic-structure calculations for II-VI semiconductors using self-interaction-corrected pseudopotentials
Phys. Rev. B 52, R14316–R14319 (1995)
URL: https://link.aps.org/doi/10.1103/PhysRevB.52.R14316
bibtex

@article{Vogel1995,
    author = {Vogel, Dirk and Kr\"uger, Peter and Pollmann, Johannes},
    title = "Ab initio electronic-structure calculations for II-VI semiconductors using self-interaction-corrected pseudopotentials",
    journal = "Phys. Rev. B",
    volume = "52",
    issue = "20",
    pages = "R14316--R14319",
    numpages = "0",
    year = "1995",
    month = "Nov",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.52.R14316",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.52.R14316"
}

Close

Vogl1976

P. Vogl
Microscopic theory of electron-phonon interaction in insulators or semiconductors
Phys._Rev.B 13, 694–704 (1976)
URL: https://link.aps.org/doi/10.1103/PhysRevB.13.694
bibtex

@article{Vogl1976,
    author = "Vogl, P.",
    title = "Microscopic theory of electron-phonon interaction in insulators or semiconductors",
    volume = "13",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.13.694",
    doi = "10.1103/PhysRevB.13.694",
    number = "2",
    urldate = "2019-07-23",
    journal = "Phys.\textasciitilde Rev.\textasciitilde B",
    month = "January",
    year = "1976",
    pages = "694--704"
}

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VonDerLinden1988

Wolfgang von der Linden, Peter Horsch
Precise quasiparticle energies and Hartree-Fock bands of semiconductors and insulators
Phys. Rev. B 37, 8351–8362 (1988)
URL: https://link.aps.org/doi/10.1103/PhysRevB.37.8351
bibtex

@article{VonDerLinden1988,
    author = "von der Linden, Wolfgang and Horsch, Peter",
    title = "Precise quasiparticle energies and Hartree-Fock bands of semiconductors and insulators",
    journal = "Phys. Rev. B",
    volume = "37",
    issue = "14",
    pages = "8351--8362",
    numpages = "0",
    year = "1988",
    month = "May",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.37.8351",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.37.8351"
}

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Voorhis1998

Troy Van Voorhis, Gustavo E. Scuseria
A novel form for the exchange-correlation energy functional
The Journal of Chemical Physics 109, 400-410 (1998)
URL: http://dx.doi.org/10.1063/1.476577
bibtex

@article{Voorhis1998,
    author = "Van Voorhis, Troy and Scuseria, Gustavo E.",
    publisher = "AIP Publishing",
    doi = "10.1063/1.476577",
    title = "A novel form for the exchange-correlation energy functional",
    url = "http://dx.doi.org/10.1063/1.476577",
    journal = "The Journal of Chemical Physics",
    issn = "0021-9606, 1089-7690",
    number = "2",
    month = "July",
    volume = "109",
    source = "Crossref",
    year = "1998",
    pages = "400-410"
}

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Vosko1980

S. H. Vosko, L. Wilk, M. Nusair
Accurate spin-dependent electron liquid correlation energies for local spin density calculations: A critical analysis
Can. J. Phys. 58, 1200-1211 (1980)
URL: http://dx.doi.org/10.1139/p80-159
bibtex

@article{Vosko1980,
    author = "Vosko, S. H. and Wilk, L. and Nusair, M.",
    publisher = "Canadian Science Publishing",
    doi = "10.1139/p80-159",
    title = "Accurate spin-dependent electron liquid correlation energies for local spin density calculations: {A} critical analysis",
    url = "http://dx.doi.org/10.1139/p80-159",
    journal = "Can. J. Phys.",
    issn = "0008-4204, 1208-6045",
    number = "8",
    month = "August",
    volume = "58",
    source = "Crossref",
    year = "1980",
    pages = "1200-1211"
}

Close

Vydrov2010

Oleg A. Vydrov, Troy Van Voorhis
Dispersion interactions from a local polarizability model
Phys. Rev. A 81, 062708 (2010)
URL: https://link.aps.org/doi/10.1103/PhysRevA.81.062708
bibtex

@article{Vydrov2010,
    author = "Vydrov, Oleg A. and Van Voorhis, Troy",
    title = "Dispersion interactions from a local polarizability model",
    journal = "Phys. Rev. A",
    volume = "81",
    issue = "6",
    pages = "062708",
    numpages = "6",
    year = "2010",
    month = "Jun",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevA.81.062708",
    url = "https://link.aps.org/doi/10.1103/PhysRevA.81.062708"
}

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Wang1998

L.-W. Wang, L. Bellaiche, S.-H. Wei, A. Zunger
“Majority Representation” of Alloy Electronic States
Phys. Rev. Lett. 80, 4725-4728 (1998)
URL: https://doi.org/10.1103/physrevlett.80.4725
bibtex

@article{Wang1998,
    author = "Wang, L.-W. and Bellaiche, L. and Wei, S.-H. and Zunger, A.",
    doi = "10.1103/physrevlett.80.4725",
    issn = "0031-9007, 1079-7114",
    journal = "Phys. Rev. Lett.",
    month = "May",
    number = "21",
    pages = "4725-4728",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "{“Majority} Representation” of Alloy Electronic States",
    url = "https://doi.org/10.1103/physrevlett.80.4725",
    volume = "80",
    year = "1998"
}

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Wang2007

Xinjie Wang, David Vanderbilt
First-principles perturbative computation of dielectric and Born charge tensors in finite electric fields
Phys. Rev. B 75, 115116 (2007)
URL: https://link.aps.org/doi/10.1103/PhysRevB.75.115116
bibtex

@article{Wang2007,
    author = "Wang, Xinjie and Vanderbilt, David",
    title = "First-principles perturbative computation of dielectric and Born charge tensors in finite electric fields",
    journal = "Phys. Rev. B",
    volume = "75",
    issue = "11",
    pages = "115116",
    numpages = "6",
    year = "2007",
    month = "Mar",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.75.115116",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.75.115116"
}

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Wang2013

Heng Wang, Aaron D. LaLonde, Yanzhong Pei, G. Jeffery Snyder
The Criteria for Beneficial Disorder in Thermoelectric Solid Solutions
Adv. Funct. Mater. 23, 1586-1596 (2012)
URL: https://doi.org/10.1002/adfm.201201576
bibtex

@article{Wang2013,
    author = "Wang, Heng and LaLonde, Aaron D. and Pei, Yanzhong and Snyder, G. Jeffery",
    doi = "10.1002/adfm.201201576",
    issn = "1616-301X",
    journal = "Adv. Funct. Mater.",
    month = "October",
    number = "12",
    pages = "1586-1596",
    publisher = "Wiley-Blackwell",
    source = "Crossref",
    title = "The Criteria for Beneficial Disorder in Thermoelectric Solid Solutions",
    url = "https://doi.org/10.1002/adfm.201201576",
    volume = "23",
    year = "2012"
}

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Waroquiers2013

David Waroquiers, Aurélien Lherbier, Anna Miglio, Martin Stankovski, Samuel Poncé, Micael J. T. Oliveira, Matteo Giantomassi, Gian-Marco Rignanese, Xavier Gonze
Band widths and gaps from the Tran-Blaha functional: Comparison with many-body perturbation theory
Phys. Rev. B 87, 075121 (2013)
URL: https://doi.org/10.1103/physrevb.87.075121
bibtex

@article{Waroquiers2013,
    author = "Waroquiers, David and Lherbier, Aurélien and Miglio, Anna and Stankovski, Martin and Poncé, Samuel and Oliveira, Micael J. T. and Giantomassi, Matteo and Rignanese, Gian-Marco and Gonze, Xavier",
    doi = "10.1103/physrevb.87.075121",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "February",
    number = "7",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Band widths and gaps from the Tran-Blaha functional: {Comparison} with many-body perturbation theory",
    url = "https://doi.org/10.1103/physrevb.87.075121",
    volume = "87",
    year = "2013",
    pages = "075121"
}

Close

Weinan2002

E. Weinan, W. Ren, E. Vanden-Eijnden
String Method for the study of rare events
Phys. Rev. B 66, 052301 (2002)
URL: https://doi.org/10.1103/PhysRevB.66.052301
bibtex

@article{Weinan2002,
    author = "Weinan, E. and Ren, W. and Vanden-Eijnden, E.",
    title = "String Method for the study of rare events",
    journal = "Phys. Rev. B",
    year = "2002",
    pages = "052301",
    volume = "66",
    url = "https://doi.org/10.1103/PhysRevB.66.052301"
}

Close

Weinan2007

Weinan E, Weiqing Ren, Eric Vanden-Eijnden
Simplified and improved string method for computing the minimum energy paths in barrier-crossing events
The Journal of Chemical Physics 126, 164103 (2007)
URL: https://doi.org/10.1063/1.2720838
bibtex

@article{Weinan2007,
    author = "E, Weinan and Ren, Weiqing and Vanden-Eijnden, Eric",
    doi = "10.1063/1.2720838",
    issn = "0021-9606, 1089-7690",
    journal = "The Journal of Chemical Physics",
    month = "April",
    number = "16",
    pages = "164103",
    publisher = "AIP Publishing",
    source = "Crossref",
    title = "Simplified and improved string method for computing the minimum energy paths in barrier-crossing events",
    url = "https://doi.org/10.1063/1.2720838",
    volume = "126",
    year = "2007"
}

Close

Werner2006

Philipp Werner, Armin Comanac, Luca de Medici, Matthias Troyer, Andrew J. Millis
Continuous-Time Solver for Quantum Impurity Models
Phys. Rev. Lett. 97, 076405 (2006)
URL: https://link.aps.org/doi/10.1103/PhysRevLett.97.076405
bibtex

@article{Werner2006,
    author = "Werner, Philipp and Comanac, Armin and de Medici, Luca and Troyer, Matthias and Millis, Andrew J.",
    title = "Continuous-Time Solver for Quantum Impurity Models",
    journal = "Phys. Rev. Lett.",
    volume = "97",
    issue = "7",
    pages = "076405",
    numpages = "4",
    year = "2006",
    month = "Aug",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevLett.97.076405",
    url = "https://link.aps.org/doi/10.1103/PhysRevLett.97.076405"
}

Close

Wigner1938

E. Wigner
Effects of the electron interaction on the energy levels of electrons in metals
Trans. Faraday Soc. 34, 678 (1938)
URL: http://dx.doi.org/10.1039/tf9383400678
bibtex

@article{Wigner1938,
    author = "Wigner, E.",
    publisher = "Royal Society of Chemistry (RSC)",
    doi = "10.1039/tf9383400678",
    title = "Effects of the electron interaction on the energy levels of electrons in metals",
    url = "http://dx.doi.org/10.1039/tf9383400678",
    journal = "Trans. Faraday Soc.",
    issn = "0014-7672",
    volume = "34",
    source = "Crossref",
    year = "1938",
    pages = "678"
}

Close

Wiktor2013

Julia Wiktor, Gérald Jomard, Marc Torrent, Marjorie Bertolus
Electronic structure investigation of energetics and positron lifetimes of fully relaxed monovacancies with various charge states in 3C-SiC and 6H-SiC
Phys. Rev. B 87, 235207 (2013)
URL: https://doi.org/10.1103/physrevb.87.235207
bibtex

@article{Wiktor2013,
    author = "Wiktor, Julia and Jomard, Gérald and Torrent, Marc and Bertolus, Marjorie",
    doi = "10.1103/physrevb.87.235207",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "June",
    number = "23",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Electronic structure investigation of energetics and positron lifetimes of fully relaxed monovacancies with various charge states in {3C}-{SiC} and {6H}-{SiC}",
    url = "https://doi.org/10.1103/physrevb.87.235207",
    volume = "87",
    year = "2013",
    pages = "235207"
}

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Wiktor2014

Julia Wiktor, Xavier Kerbiriou, Gérald Jomard, Stéphane Esnouf, Marie-France Barthe, Marjorie Bertolus
Positron annihilation spectroscopy investigation of vacancy clusters in silicon carbide: Combining experiments and electronic structure calculations
Phys. Rev. B 89, 155203 (2014)
URL: https://doi.org/10.1103/physrevb.89.155203
bibtex

@article{Wiktor2014,
    author = "Wiktor, Julia and Kerbiriou, Xavier and Jomard, Gérald and Esnouf, Stéphane and Barthe, Marie-France and Bertolus, Marjorie",
    doi = "10.1103/physrevb.89.155203",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "April",
    number = "15",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Positron annihilation spectroscopy investigation of vacancy clusters in silicon carbide: {Combining} experiments and electronic structure calculations",
    url = "https://doi.org/10.1103/physrevb.89.155203",
    volume = "89",
    year = "2014",
    pages = "155203"
}

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Wiktor2014a

Julia Wiktor, Marie-France Barthe, Gérald Jomard, Marc Torrent, Michel Freyss, Marjorie Bertolus
Coupled experimental andi DFT+U investigation of positron lifetimes in $UO_2$
Phys. Rev. B 90, 184101 (2014)
URL: https://doi.org/10.1103/physrevb.90.184101
bibtex

@article{Wiktor2014a,
    author = "Wiktor, Julia and Barthe, Marie-France and Jomard, Gérald and Torrent, Marc and Freyss, Michel and Bertolus, Marjorie",
    doi = "10.1103/physrevb.90.184101",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "November",
    number = "18",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Coupled experimental andi DFT+U investigation of positron lifetimes in $UO\_{2}$",
    url = "https://doi.org/10.1103/physrevb.90.184101",
    volume = "90",
    year = "2014",
    pages = "184101"
}

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Wiktor2014b

J. Wiktor, G. Jomard, M. Bertolus
Electronic structure calculations of positron lifetimes in SiC: Self-consistent schemes and relaxation effect
Nucl. Instrum. Methods Phys. Res., Sect. B 327, 63-67 (2014)
URL: https://doi.org/10.1016/j.nimb.2013.09.050
bibtex

@article{Wiktor2014b,
    author = "Wiktor, J. and Jomard, G. and Bertolus, M.",
    doi = "10.1016/j.nimb.2013.09.050",
    issn = "0168-583X",
    journal = "Nucl. Instrum. Methods Phys. Res., Sect. B",
    month = "May",
    pages = "63-67",
    publisher = "Elsevier BV",
    source = "Crossref",
    title = "Electronic structure calculations of positron lifetimes in {SiC:} {{Self}-consistent} schemes and relaxation effect",
    url = "https://doi.org/10.1016/j.nimb.2013.09.050",
    volume = "327",
    year = "2014"
}

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Wiktor2015

Julia Wiktor, Gérald Jomard, Marc Torrent
Two-component density functional theory within the projector augmented-wave approach: Accurate and self-consistent computations of positron lifetimes and momentum distributions
Phys. Rev. B 92, 125113 (2015)
URL: https://doi.org/10.1103/physrevb.92.125113
bibtex

@article{Wiktor2015,
    author = "Wiktor, Julia and Jomard, Gérald and Torrent, Marc",
    doi = "10.1103/physrevb.92.125113",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "September",
    number = "12",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Two-component density functional theory within the projector augmented-wave approach: {Accurate} and self-consistent computations of positron lifetimes and momentum distributions",
    url = "https://doi.org/10.1103/physrevb.92.125113",
    volume = "92",
    year = "2015",
    pages = "125113"
}

Close

Wilson1990

Leslie C. Wilson, Mel Levy
Nonlocal Wigner-like correlation-energy density functional through coordinate scaling
Phys. Rev. B 41, 12930-12932 (1990)
URL: http://dx.doi.org/10.1103/physrevb.41.12930
bibtex

@article{Wilson1990,
    author = "Wilson, Leslie C. and Levy, Mel",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevb.41.12930",
    title = "Nonlocal {Wigner}-like correlation-energy density functional through coordinate scaling",
    url = "http://dx.doi.org/10.1103/physrevb.41.12930",
    journal = "Phys. Rev. B",
    issn = "0163-1829, 1095-3795",
    number = "18",
    month = "June",
    volume = "41",
    source = "Crossref",
    year = "1990",
    pages = "12930-12932"
}

Close

Wilson1998

Wilson Leslie C., Ivanov Stanislav
A new Wigner-like correlation-energy functional from coordinate scaling requirements
International Journal of Quantum Chemistry 69, 523-532 (1998)
URL: https://doi.org/10.1002/(SICI)1097-461X(1998)69:4%3C523::AID-QUA9%3E3.0.CO;2-X
bibtex

@article{Wilson1998,
    author = "C., Wilson Leslie and Stanislav, Ivanov",
    title = "A new Wigner-like correlation-energy functional from coordinate scaling requirements",
    journal = "International Journal of Quantum Chemistry",
    volume = "69",
    number = "4",
    pages = "523-532",
    year = "1998",
    month = "December",
    url = "https://doi.org/10.1002/(SICI)1097-461X(1998)69:4\%3C523::AID-QUA9\%3E3.0.CO;2-X"
}

Close

Wiser1963

Nathan Wiser
Dielectric Constant with Local Field Effects Included
Phys. Rev. 129, 62-69 (1963)
URL: https://doi.org/10.1103/physrev.129.62
bibtex

@article{Wiser1963,
    author = "Wiser, Nathan",
    doi = "10.1103/physrev.129.62",
    issn = "0031-899X",
    journal = "Phys. Rev.",
    month = "January",
    number = "1",
    pages = "62-69",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Dielectric Constant with Local Field Effects Included",
    url = "https://doi.org/10.1103/physrev.129.62",
    volume = "129",
    year = "1963"
}

Close

Wojdel2013

Jacek C Wojdeł, Patrick Hermet, Mathias P Ljungberg, Philippe Ghosez, Jorge Íñiguez
First-principles model potentials for lattice-dynamical studies: general methodology and example of application to ferroic perovskite oxides
Journal of Physics: Condensed Matter 25, 305401 (2013)
URL: http://stacks.iop.org/0953-8984/25/i=30/a=305401
bibtex

@article{Wojdel2013,
    author = "Wojdeł, Jacek C and Hermet, Patrick and Ljungberg, Mathias P and Ghosez, Philippe and Íñiguez, Jorge",
    journal = "Journal of Physics: Condensed Matter",
    number = "30",
    pages = "305401",
    title = "First-principles model potentials for lattice-dynamical studies: general methodology and example of application to ferroic perovskite oxides",
    url = "http://stacks.iop.org/0953-8984/25/i=30/a=305401",
    volume = "25",
    year = "2013"
}

Close

Worlton1972

T.G. Worlton, J.L. Warren
Group-theoretical analysis of lattice vibrations
Computer Physics Communications 3, 88 - 117 (1972)
URL: http://www.sciencedirect.com/science/article/pii/0010465572900586
bibtex

@article{Worlton1972,
    author = "Worlton, T.G. and Warren, J.L.",
    title = "Group-theoretical analysis of lattice vibrations",
    journal = "Computer Physics Communications",
    volume = "3",
    number = "2",
    pages = "88 - 117",
    year = "1972",
    issn = "0010-4655",
    doi = "https://doi.org/10.1016/0010-4655(72)90058-6",
    url = "http://www.sciencedirect.com/science/article/pii/0010465572900586"
}

Close

Wu2005

Xifan Wu, David Vanderbilt, D. R. Hamann
Systematic treatment of displacements, strains, and electric fields in density-functional perturbation theory
Phys. Rev. B 72, 035105 (2005)
URL: http://dx.doi.org/10.1103/physrevb.72.035105
bibtex

@article{Wu2005,
    author = "Wu, Xifan and Vanderbilt, David and Hamann, D. R.",
    doi = "10.1103/physrevb.72.035105",
    number = "3",
    source = "Crossref",
    url = "http://dx.doi.org/10.1103/physrevb.72.035105",
    volume = "72",
    journal = "Phys. Rev. B",
    publisher = "American Physical Society (APS)",
    title = "Systematic treatment of displacements, strains, and electric fields in density-functional perturbation theory",
    issn = "1098-0121, 1550-235X",
    year = "2005",
    month = "July",
    pages = "035105"
}

Close

Wu2005a

Qin Wu, Troy Van Voorhis
Direct optimization method to study constrained systems within density-functional theory
Phys. Rev. A 72, 024502 (2005)
DOI: https://doi.org/10.1103/PhysRevA.72.024502
bibtex

@article{Wu2005a,
    Author = "Wu, Qin and Voorhis, Troy Van",
    Journal = "Phys. Rev. A",
    Pages = "024502",
    Title = "Direct optimization method to study constrained systems within density-functional theory",
    Volume = "72",
    Year = "2005",
    doi = "10.1103/PhysRevA.72.024502"
}

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Wu2006

Zhigang Wu, R. E. Cohen
More accurate generalized gradient approximation for solids
Phys. Rev. B 73, (2006)
URL: http://dx.doi.org/10.1103/physrevb.73.235116
bibtex

@article{Wu2006,
    author = "Wu, Zhigang and Cohen, R. E.",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevb.73.235116",
    title = "More accurate generalized gradient approximation for solids",
    url = "http://dx.doi.org/10.1103/physrevb.73.235116",
    journal = "Phys. Rev. B",
    issn = "1098-0121, 1550-235X",
    number = "23",
    month = "June",
    volume = "73",
    source = "Crossref",
    year = "2006"
}

Close

Xianyuxue1994

X. Xue, J. F. Stebbins, M. Kanzaki
Correlations between $^17O$ NMR parameters and local structure around oxygen in high-pressure silicates: Implications for the structure of silicate melts at high pressure
Am. Mineral. 79, 31–42 (1994)
URL: https://pubs.geoscienceworld.org/msa/ammin/article-abstract/79/1-2/31/42852/correlations-between-17o-nmr-parameters-and-local
bibtex

@article{Xianyuxue1994,
    author = "Xue, X. and Stebbins, J. F. and Kanzaki, M.",
    journal = "Am. Mineral.",
    pages = "31--42",
    title = "Correlations between ${^{17}O}$ NMR parameters and local structure around oxygen in high-pressure silicates: {Implications} for the structure of silicate melts at high pressure",
    volume = "79",
    year = "1994",
    url = "https://pubs.geoscienceworld.org/msa/ammin/article-abstract/79/1-2/31/42852/correlations-between-17o-nmr-parameters-and-local"
}

Close

Xu2004

Xin Xu, William A. Goddard
The extended Perdew-Burke-Ernzerhof functional with improved accuracy for thermodynamic and electronic properties of molecular systems
The Journal of Chemical Physics 121, 4068-4082 (2004)
URL: http://dx.doi.org/10.1063/1.1771632
bibtex

@article{Xu2004,
    author = "Xu, Xin and Goddard, William A.",
    publisher = "AIP Publishing",
    doi = "10.1063/1.1771632",
    title = "The extended Perdew-{Burke}-Ernzerhof functional with improved accuracy for thermodynamic and electronic properties of molecular systems",
    url = "http://dx.doi.org/10.1063/1.1771632",
    journal = "The Journal of Chemical Physics",
    issn = "0021-9606, 1089-7690",
    number = "9",
    month = "September",
    volume = "121",
    source = "Crossref",
    year = "2004",
    pages = "4068-4082"
}

Close

Xu2004a

X. Xu, W. A. Goddard
From The Cover: The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties
Proceedings of the National Academy of Sciences 101, 2673-2677 (2004)
URL: http://dx.doi.org/10.1073/pnas.0308730100
bibtex

@article{Xu2004a,
    author = "Xu, X. and Goddard, W. A.",
    publisher = "Proceedings of the National Academy of Sciences",
    doi = "10.1073/pnas.0308730100",
    title = "From The Cover: {The} {X3LYP} extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties",
    url = "http://dx.doi.org/10.1073/pnas.0308730100",
    journal = "Proceedings of the National Academy of Sciences",
    issn = "0027-8424, 1091-6490",
    number = "9",
    month = "February",
    volume = "101",
    source = "Crossref",
    year = "2004",
    pages = "2673-2677"
}

Close

Xu2014

Bin Xu, Matthieu J. Verstraete
First Principles Explanation of the Positive Seebeck Coefficient of Lithium
Phys. Rev. Lett. 112, 196603 (2014)
URL: https://doi.org/10.1103/physrevlett.112.196603
bibtex

@article{Xu2014,
    author = "Xu, Bin and Verstraete, Matthieu J.",
    doi = "10.1103/physrevlett.112.196603",
    issn = "0031-9007, 1079-7114",
    journal = "Phys. Rev. Lett.",
    month = "May",
    number = "19",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "First Principles Explanation of the Positive Seebeck Coefficient of Lithium",
    url = "https://doi.org/10.1103/physrevlett.112.196603",
    volume = "112",
    year = "2014",
    pages = "196603"
}

Close

Yoshida1990

H. Yoshida
Construction of higher order sympletic integrators
Phys. Lett. A 150, 262-268 (1990)
URL: https://doi.org/10.1016/0375-9601(90)90092-3
bibtex

@article{Yoshida1990,
    author = "Yoshida, H.",
    title = "Construction of higher order sympletic integrators",
    journal = "Phys. Lett. A",
    year = "1990",
    pages = "262-268",
    volume = "150",
    url = "https://doi.org/10.1016/0375-9601(90)90092-3"
}

Close

Zabalo2022

Asier Zabalo, Cyrus E. Dreyer, Massimiliano Stengel
Rotational $g$ factors and Lorentz forces of molecules and solids from density functional perturbation theory
Phys. Rev. B 105, 094305 (2022)
URL: https://link.aps.org/doi/10.1103/PhysRevB.105.094305
bibtex

@article{Zabalo2022,
    author = "Zabalo, Asier and Dreyer, Cyrus E. and Stengel, Massimiliano",
    title = "Rotational $g$ factors and Lorentz forces of molecules and solids from density functional perturbation theory",
    journal = "Phys. Rev. B",
    volume = "105",
    issue = "9",
    pages = "094305",
    numpages = "13",
    year = "2022",
    month = "Mar",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.105.094305",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.105.094305"
}

Close

Zabalo2023

Asier Zabalo, Massimiliano Stengel
Natural Optical Activity from Density-Functional Perturbation Theory
Phys. Rev. Lett. 131, 086902 (2023)
URL: https://link.aps.org/doi/10.1103/PhysRevLett.131.086902
bibtex

@article{Zabalo2023,
    author = "Zabalo, Asier and Stengel, Massimiliano",
    title = "Natural Optical Activity from Density-Functional Perturbation Theory",
    journal = "Phys. Rev. Lett.",
    volume = "131",
    issue = "8",
    pages = "086902",
    numpages = "6",
    year = "2023",
    month = "Aug",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevLett.131.086902",
    url = "https://link.aps.org/doi/10.1103/PhysRevLett.131.086902"
}

Close

Zacharias2016

Marios Zacharias, Feliciano Giustino
One-shot calculation of temperature-dependent optical spectra and phonon-induced band-gap renormalization
Phys. Rev. B 94, (2016)
URL: http://dx.doi.org/10.1103/physrevb.94.075125
bibtex

@article{Zacharias2016,
    author = "Zacharias, Marios and Giustino, Feliciano",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevb.94.075125",
    title = "One-shot calculation of temperature-dependent optical spectra and phonon-induced band-gap renormalization",
    url = "http://dx.doi.org/10.1103/physrevb.94.075125",
    journal = "Phys. Rev. B",
    issn = "2469-9950, 2469-9969",
    number = "7",
    month = "August",
    volume = "94",
    source = "Crossref",
    year = "2016"
}

Close

Zhang1997

F. Zhang
Operator-splitting integrators for constant-temperature molecular dynamics
J. Chem. Phys. 106, 6102 (1997)
URL: https://doi.org/10.1063/1.473273
bibtex

@article{Zhang1997,
    author = "Zhang, F.",
    title = "Operator-splitting integrators for constant-temperature molecular dynamics",
    journal = "J. Chem. Phys.",
    year = "1997",
    pages = "6102",
    volume = "106",
    url = "https://doi.org/10.1063/1.473273"
}

Close

Zhang1998

Yingkai Zhang, Weitao Yang
Comment on Generalized Gradient Approximation Made Simple
Phys. Rev. Lett. 80, 890-890 (1998)
URL: http://dx.doi.org/10.1103/physrevlett.80.890
bibtex

@article{Zhang1998,
    author = "Zhang, Yingkai and Yang, Weitao",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevlett.80.890",
    title = "Comment on Generalized Gradient Approximation Made Simple",
    url = "http://dx.doi.org/10.1103/physrevlett.80.890",
    journal = "Phys. Rev. Lett.",
    issn = "0031-9007, 1079-7114",
    number = "4",
    month = "January",
    volume = "80",
    source = "Crossref",
    year = "1998",
    pages = "890-890"
}

Close

Zhang2014

Lifa Zhang, Qian Niu
Angular Momentum of Phonons and the Einstein–de Haas Effect
Phys. Rev. Lett. 112, 085503 (2014)

bibtex

@article{Zhang2014,
    author = "Zhang, Lifa and Niu, Qian",
    title = "Angular {{Momentum}} of {{Phonons}} and the {{Einstein--de Haas Effect}}",
    journal = "Phys. Rev. Lett.",
    volume = "112",
    pages = "085503",
    year = "2014"
}

Close

Zhao2006

Yan Zhao, Donald G. Truhlar
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
The Journal of Chemical Physics 125, 194101 (2006)
URL: http://dx.doi.org/10.1063/1.2370993
bibtex

@article{Zhao2006,
    author = "Zhao, Yan and Truhlar, Donald G.",
    publisher = "AIP Publishing",
    doi = "10.1063/1.2370993",
    title = "A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions",
    url = "http://dx.doi.org/10.1063/1.2370993",
    journal = "The Journal of Chemical Physics",
    issn = "0021-9606, 1089-7690",
    number = "19",
    month = "November",
    volume = "125",
    source = "Crossref",
    year = "2006",
    pages = "194101"
}

Close

Zhao2007

Yan Zhao, Donald G. Truhlar
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: Two new functionals and systematic testing of four M06-class functionals and 12 other functionals
Theor Chem Account 120, 215-241 (2007)
URL: http://dx.doi.org/10.1007/s00214-007-0310-x
bibtex

@article{Zhao2007,
    author = "Zhao, Yan and Truhlar, Donald G.",
    publisher = "Springer Nature",
    doi = "10.1007/s00214-007-0310-x",
    title = "The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: {Two} new functionals and systematic testing of four M06-class functionals and 12 other functionals",
    url = "http://dx.doi.org/10.1007/s00214-007-0310-x",
    journal = "Theor Chem Account",
    issn = "1432-881X, 1432-2234",
    number = "1-3",
    month = "July",
    volume = "120",
    source = "Crossref",
    year = "2007",
    pages = "215-241"
}

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Zhao2008

Yan Zhao, Donald G. Truhlar
Construction of a generalized gradient approximation by restoring the density-gradient expansion and enforcing a tight Lieb–Oxford bound
The Journal of Chemical Physics 128, 184109 (2008)
URL: http://dx.doi.org/10.1063/1.2912068
bibtex

@article{Zhao2008,
    author = "Zhao, Yan and Truhlar, Donald G.",
    publisher = "AIP Publishing",
    doi = "10.1063/1.2912068",
    title = "Construction of a generalized gradient approximation by restoring the density-gradient expansion and enforcing a tight Lieb--Oxford bound",
    url = "http://dx.doi.org/10.1063/1.2912068",
    journal = "The Journal of Chemical Physics",
    issn = "0021-9606, 1089-7690",
    number = "18",
    month = "May",
    volume = "128",
    source = "Crossref",
    year = "2008",
    pages = "184109"
}

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Zheng2009

Jingjing Zheng, Yan Zhao, Donald G. Truhlar
The DBH24/08 Database and Its Use to Assess Electronic Structure Model Chemistries for Chemical Reaction Barrier Heights
J. Chem. Theory Comput. 5, 808-821 (2009)
URL: http://dx.doi.org/10.1021/ct800568m
bibtex

@article{Zheng2009,
    author = "Zheng, Jingjing and Zhao, Yan and Truhlar, Donald G.",
    publisher = "American Chemical Society (ACS)",
    doi = "10.1021/ct800568m",
    title = "The {DBH24/08} Database and Its Use to Assess Electronic Structure Model Chemistries for Chemical Reaction Barrier Heights",
    url = "http://dx.doi.org/10.1021/ct800568m",
    journal = "J. Chem. Theory Comput.",
    issn = "1549-9618, 1549-9626",
    number = "4",
    month = "April",
    volume = "5",
    source = "Crossref",
    year = "2009",
    pages = "808-821"
}

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Zhou2006

Yunkai Zhou, Yousef Saad, Murilo L. Tiago, James R. Chelikowsky
Parallel self-consistent-field calculations via Chebyshev-filtered subspace acceleration
Phys. Rev. E 74, 066704 (2006)
URL: https://doi.org/10.1103/physreve.74.066704
bibtex

@article{Zhou2006,
    author = "Zhou, Yunkai and Saad, Yousef and Tiago, Murilo L. and Chelikowsky, James R.",
    doi = "10.1103/physreve.74.066704",
    issn = "1539-3755, 1550-2376",
    journal = "Phys. Rev. E",
    month = "December",
    number = "6",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Parallel self-consistent-field calculations via {Chebyshev}-filtered subspace acceleration",
    url = "https://doi.org/10.1103/physreve.74.066704",
    volume = "74",
    year = "2006",
    pages = "066704"
}

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Zhou2006a

Yunkai Zhou, Yousef Saad, Murilo L. Tiago, James R. Chelikowsky
Self-consistent-field calculations using Chebyshev-filtered subspace iteration
J. Comput. Phys. 219, 172-184 (2006)
URL: https://doi.org/10.1016/j.jcp.2006.03.017
bibtex

@article{Zhou2006a,
    author = "Zhou, Yunkai and Saad, Yousef and Tiago, Murilo L. and Chelikowsky, James R.",
    doi = "10.1016/j.jcp.2006.03.017",
    issn = "0021-9991",
    journal = "J. Comput. Phys.",
    month = "November",
    number = "1",
    pages = "172-184",
    publisher = "Elsevier BV",
    source = "Crossref",
    title = "Self-consistent-field calculations using {Chebyshev}-filtered subspace iteration",
    url = "https://doi.org/10.1016/j.jcp.2006.03.017",
    volume = "219",
    year = "2006"
}

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Ziman1960

J.M. Ziman
Electrons and Phonons
Oxford University Press (2001)isbn: 9780198507796
URL: https://doi.org/10.1093/acprof:oso/9780198507796.001.0001
bibtex

@book{Ziman1960,
    author = "Ziman, J.M.",
    doi = "10.1093/acprof:oso/9780198507796.001.0001",
    month = "February",
    publisher = "Oxford University Press",
    source = "Crossref",
    title = "Electrons and Phonons",
    url = "https://doi.org/10.1093/acprof:oso/9780198507796.001.0001",
    year = "2001",
    isbn = "9780198507796"
}

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Zubko2013

Pavlo Zubko, Gustau Catalan, Alexander K. Tagantsev
Flexoelectric Effect in Solids
Annual Review of Materials Research 43, 387–421 (2013)
URL: https://doi.org/10.1146/annurev-matsci-071312-121634
bibtex

@article{Zubko2013,
    author = "Zubko, Pavlo and Catalan, Gustau and Tagantsev, Alexander K.",
    doi = "10.1146/annurev-matsci-071312-121634",
    journal = "Annual Review of Materials Research",
    number = "1",
    pages = "387–421",
    title = "Flexoelectric Effect in Solids",
    url = "https://doi.org/10.1146/annurev-matsci-071312-121634",
    volume = "43",
    year = "2013"
}

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Zwanziger2008

J. W. Zwanziger, M. Torrent
First-Principles Calculation of Electric Field Gradients in Metals, Semiconductors, and Insulators
Appl Magn Reson 33, 447-456 (2008)
URL: https://doi.org/10.1007/s00723-008-0080-1
bibtex

@article{Zwanziger2008,
    author = "Zwanziger, J. W. and Torrent, M.",
    doi = "10.1007/s00723-008-0080-1",
    issn = "0937-9347, 1613-7507",
    journal = "Appl Magn Reson",
    month = "May",
    number = "4",
    pages = "447-456",
    publisher = "Springer Nature",
    source = "Crossref",
    title = "First-Principles Calculation of Electric Field Gradients in Metals, Semiconductors, and Insulators",
    url = "https://doi.org/10.1007/s00723-008-0080-1",
    volume = "33",
    year = "2008"
}

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Zwanziger2009

J W Zwanziger
Computation of Mössbauer isomer shifts from first principles
J. Phys.: Condens. Matter 21, 195501 (2009)
URL: https://doi.org/10.1088/0953-8984/21/19/195501
bibtex

@article{Zwanziger2009,
    author = "Zwanziger, J W",
    doi = "10.1088/0953-8984/21/19/195501",
    issn = "0953-8984, 1361-648X",
    journal = "J. Phys.: Condens. Matter",
    month = "April",
    number = "19",
    pages = "195501",
    publisher = "IOP Publishing",
    source = "Crossref",
    title = "Computation of Mössbauer isomer shifts from first principles",
    url = "https://doi.org/10.1088/0953-8984/21/19/195501",
    volume = "21",
    year = "2009"
}

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Zwanziger2009a

J. W. Zwanziger
First-principles study of the nuclear quadrupole resonance parameters and orbital ordering inLaTiO3
Phys. Rev. B 79, 033112 (2009)
URL: https://doi.org/10.1103/physrevb.79.033112
bibtex

@article{Zwanziger2009a,
    author = "Zwanziger, J. W.",
    doi = "10.1103/physrevb.79.033112",
    issn = "1098-0121, 1550-235X",
    journal = "Phys. Rev. B",
    month = "January",
    number = "3",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "First-principles study of the nuclear quadrupole resonance parameters and orbital ordering {inLaTiO3}",
    url = "https://doi.org/10.1103/physrevb.79.033112",
    volume = "79",
    year = "2009",
    pages = "033112"
}

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Zwanziger2012

J.W. Zwanziger, J. Galbraith, Y. Kipouros, M. Torrent, M. Giantomassi, X. Gonze
Finite homogeneous electric fields in the projector augmented wave formalism: Applications to linear and nonlinear response
Computational Materials Science 58, 113-118 (2012)
URL: https://doi.org/10.1016/j.commatsci.2012.01.028
bibtex

@article{Zwanziger2012,
    author = "Zwanziger, J.W. and Galbraith, J. and Kipouros, Y. and Torrent, M. and Giantomassi, M. and Gonze, X.",
    doi = "10.1016/j.commatsci.2012.01.028",
    issn = "0927-0256",
    journal = "Computational Materials Science",
    month = "June",
    pages = "113-118",
    publisher = "Elsevier BV",
    source = "Crossref",
    title = "Finite homogeneous electric fields in the projector augmented wave formalism: {Applications} to linear and nonlinear response",
    url = "https://doi.org/10.1016/j.commatsci.2012.01.028",
    volume = "58",
    year = "2012"
}

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Zwanziger2016

J.W. Zwanziger
Computation of NMR observables: Consequences of projector-augmented wave sphere overlap
Solid State Nuclear Magnetic Resonance 80, 14-18 (2016)
URL: http://dx.doi.org/10.1016/j.ssnmr.2016.10.005
bibtex

@article{Zwanziger2016,
    author = "Zwanziger, J.W.",
    doi = "10.1016/j.ssnmr.2016.10.005",
    pages = "14-18",
    source = "Crossref",
    url = "http://dx.doi.org/10.1016/j.ssnmr.2016.10.005",
    volume = "80",
    journal = "Solid State Nuclear Magnetic Resonance",
    publisher = "Elsevier BV",
    title = "Computation of NMR observables: Consequences of projector-augmented wave sphere overlap",
    issn = "0926-2040",
    year = "2016",
    month = "November"
}

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Zwanziger2023

J. W. Zwanziger, M. Torrent, X. Gonze
Orbital magnetism and chemical shielding in the projector augmented-wave formalism
Phys. Rev. B 107, 165157 (2023)
URL: https://link.aps.org/doi/10.1103/PhysRevB.107.165157
bibtex

@article{Zwanziger2023,
    author = "Zwanziger, J. W. and Torrent, M. and Gonze, X.",
    title = "Orbital magnetism and chemical shielding in the projector augmented-wave formalism",
    journal = "Phys. Rev. B",
    volume = "107",
    issue = "16",
    pages = "165157",
    numpages = "15",
    year = "2023",
    month = "Apr",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.107.165157",
    url = "https://link.aps.org/doi/10.1103/PhysRevB.107.165157"
}

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