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.

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.",
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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
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@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",
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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
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@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",
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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)
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@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",
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    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)
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@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)
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@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",
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    pages = "943--954",
    numpages = "0",
    year = "1991",
    month = "Jul",
    publisher = "American Physical Society",
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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)
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@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",
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    year = "2012",
    month = "Oct",
    publisher = "American Physical Society",
    doi = "10.1103/PhysRevB.86.155107",
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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)
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@article{Antonius2014,
    author = "Antonius, G. and Poncé, S. and Boulanger, P. and Côté, M. and Gonze, X.",
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    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",
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    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)
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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",
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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)
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@article{Arias1992,
    author = "Arias, T. A. and Payne, M. C. and Joannopoulos, J. D.",
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    source = "Crossref",
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    volume = "45",
    journal = "Phys. Rev. B",
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    title = "Ab initio molecular-dynamics techniques extended to large-length-scale systems",
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Close

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
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@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",
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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
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@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",
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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
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@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",
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    numpages = "5",
    year = "2013",
    month = "Jan",
    publisher = "American Physical Society",
    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
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@article{Arponen1979,
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    title = "Angular correlation in positron annihilation",
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    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
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@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)
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@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",
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    volume = "70",
    year = "2004",
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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
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@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",
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Ashcroft1976

N. W. Ashcroft, D. Mermin
Sol. State Phys.
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
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@book{Ashcroft1976,
    author = "Ashcroft, N. W. and Mermin, D.",
    address = "Pacific Grove",
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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
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@article{Audouze2006,
    author = "Audouze, Christophe and Jollet, François and Torrent, Marc and Gonze, Xavier",
    doi = "10.1103/physrevb.73.235101",
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    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",
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}

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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)
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@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",
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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
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@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",
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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
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@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)
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@book{Bader1994,
    author = "Bader, R.F.W.",
    title = "Atoms in Molecules: {A} Quantum Theory",
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    year = "1994",
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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)
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@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",
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    volume = "61",
    issue = "6",
    pages = "734--737",
    numpages = "0",
    year = "1988",
    month = "Aug",
    publisher = "American Physical Society",
    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
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@article{Barbiellini1995,
    author = "Barbiellini, B. and Puska, M. J. and Torsti, T. and Nieminen, R. M.",
    title = "Gradient correction for positron states in solids",
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    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)
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@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",
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    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",
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    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
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@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",
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    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",
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    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",
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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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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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Blochl1994

Peter E Bl{"o}chl, Ove Jepsen, Ole Krogh Andersen
Improved tetrahedron method for Brillouin-zone integrations
Phys._Rev.B 49, 16223 (1994)
DOI: https://doi.org/10.1103/PhysRevB.49.16223
bibtex

@article{Blochl1994,
    author = {Bl{\"o}chl, Peter E and Jepsen, Ove and Andersen, Ole Krogh},
    title = "Improved tetrahedron method for Brillouin-zone integrations",
    journal = "Phys.\textasciitilde Rev.\textasciitilde B",
    volume = "49",
    number = "23",
    pages = "16223",
    year = "1994",
    publisher = "APS",
    doi = "10.1103/PhysRevB.49.16223"
}

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Bloechl1990

Peter E. Bl"ochl
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 = {Bl\"ochl, 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

P. 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, P. 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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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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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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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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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"
}

Close

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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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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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"
}

Close

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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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"
}

Close

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"
}

Close

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",
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}

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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",
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}

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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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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"
}

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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}",
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    year = "2004",
    month = "September"
}

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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"
}

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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"
}

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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"
}

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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",
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}

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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",
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    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)
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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",
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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",
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    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Strong Isotope Effect in Phase {II} of Dense Solid Hydrogen and Deuterium",
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    year = "2012",
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}

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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)
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bibtex

@article{Geneste2015,
    author = "Geneste, Grégory and Ottochian, Alistar and Hermet, Jessica and Dezanneau, Guilhem",
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    journal = "Phys. Chem. Chem. Phys.",
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    pages = "19104-19118",
    publisher = "Royal Society of Chemistry (RSC)",
    source = "Crossref",
    title = "Proton transport in barium stannate: {Classical,} semi-classical and quantum regimes",
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    volume = "17",
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}

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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",
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}

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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)
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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",
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    journal = "The Journal of Chemical Physics",
    month = "July",
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    pages = "014109",
    publisher = "AIP Publishing",
    source = "Crossref",
    title = "Daubechies wavelets as a basis set for density functional pseudopotential calculations",
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    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)
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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",
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}

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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)
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bibtex

@article{Georges1996,
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    source = "Crossref",
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Georges2004

Antoine Georges
Strongly Correlated Electron Materials: Dynamical Mean-Field Theory and Electronic Structure
AIP (2004)
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bibtex

@inproceedings{Georges2004,
    author = "Georges, Antoine",
    booktitle = "AIP Conference Proceedings",
    doi = "10.1063/1.1800733",
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    source = "Crossref",
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}

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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.",
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    journal = "Phys. Rev. B",
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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
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@article{Ghosez1996,
    author = "Ghosez, Ph and Gonze, X and Michenaud, J.-P",
    publisher = "IOP Publishing",
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}

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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)
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bibtex

@article{Ghosez1998,
    author = "Ghosez, Ph. and Michenaud, J.-P. and Gonze, X.",
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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)
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bibtex

@article{Ghosez2000,
    author = "Ghosez, Philippe and Gonze, Xavier",
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}

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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,
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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)
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@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",
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    number = "39",
    pages = "395502",
    publisher = "IOP Publishing",
    source = "Crossref",
    title = "{QUANTUM} {ESPRESSO:} {A} modular and open-source software project for quantum simulations of materials",
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    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)
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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.",
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}

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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)
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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}",
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}

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Gill1996

Peter M. W. Gill
A new gradient-corrected exchange functional
Molecular Physics 89, 433-445 (1996)
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bibtex

@article{Gill1996,
    author = "Gill, Peter M. W.",
    publisher = "Informa UK Limited",
    doi = "10.1080/002689796173813",
    title = "A new gradient-corrected exchange functional",
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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",
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    journal = "Phys. Rev. B",
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    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "First-principles study of excitonic effects in Raman intensities",
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    volume = "88",
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}

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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)
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bibtex

@article{Gillet2016,
    author = "Gillet, Yannick and Giantomassi, Matteo and Gonze, Xavier",
    doi = "10.1016/j.cpc.2016.02.008",
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    journal = "Comput. Phys. Commun.",
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    pages = "83-93",
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    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)
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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",
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    journal = "Sci Rep",
    month = "August",
    number = "1",
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    title = "Ab Initio Approach to Second-order Resonant Raman Scattering Including Exciton-Phonon Interaction",
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}

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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
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@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)
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@article{Godby1989,
    author = "Godby, R. W. and Needs, R. J.",
    doi = "10.1103/physrevlett.62.1169",
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    journal = "Phys. Rev. Lett.",
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Goedecker1996

S. Goedecker, M. Teter, J. Hutter
Separable dual-space Gaussian pseudopotentials
Phys. Rev. B 54, 1703-1710 (1996)
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@article{Goedecker1996,
    author = "Goedecker, S. and Teter, M. and Hutter, J.",
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    journal = "Phys. Rev. B",
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    source = "Crossref",
    title = "Separable dual-space {Gaussian} pseudopotentials",
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    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
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@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"
}

Close

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"
}

Close

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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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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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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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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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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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"
}

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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"
}

Close

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",
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    month = "May",
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}

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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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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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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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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"
}

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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",
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    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",
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    month = "May",
    volume = "83",
    source = "Crossref",
    year = "2011"
}

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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
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@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"
}

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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",
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    year = "1986",
    month = "December"
}

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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",
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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
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@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)
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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 forab initiototal-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 forab initiototal-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
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@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)
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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"
}

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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 so