

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 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

×

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"
}

Adamo1998

Carlo Adamo, Vincenzo Barone
Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters: The mPW and mPW1PW models
The Journal of Chemical Physics 108, 664-675 (1998)
URL: http://dx.doi.org/10.1063/1.475428
bibtex

×

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} {mPW} and {mPW1PW} 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"
}

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

×

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"
}

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

×

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"
}

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

×

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"
}

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

×

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"
}

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

×

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"
}

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

×

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"
}

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

×

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"
}

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

×

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"
}

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

×

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"
}

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

×

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"
}

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

×

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"
}

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

×

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"
}

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

×

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"
}

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

×

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"
}

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

×

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"
}

Allen1983c

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

×

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"
}

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

×

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"
}

Allen1987a

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

×

bibtex

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

Allen1996

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

×

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"
}

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

×

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"
}

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

×

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"
}

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

×

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"
}

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

×

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"
}

Amadon2012

B Amadon
A self-consistent DFT + DMFT scheme in the projector augmented wave method: Applications to cerium, Ce2O3and 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

×

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, {Ce2O3and} {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"
}

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

×

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"
}

Amadon2015

Bernard Amadon, Alexis Gerossier
Comparative analysis of models for theα−γphase 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

×

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 theα−γphase 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"
}

Ambrosetti2012

A. Ambrosetti, P. L. Silvestrelli
van der Waals interactions in density functional theory using Wannier functions: Improvedc6andc3coefficients by a different approach
Phys. Rev. B 85, 073101 (2012)
URL: https://doi.org/10.1103/physrevb.85.073101
bibtex

×

bibtex

@article{Ambrosetti2012,
    author = "Ambrosetti, A. and Silvestrelli, P. L.",
    title = "van der {Waals} interactions in density functional theory using Wannier functions: {Improvedc6andc3coefficients} by a different approach",
    journal = "Phys. Rev. B",
    volume = "85",
    issue = "7",
    pages = "073101",
    numpages = "4",
    year = "2012",
    month = "February",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevb.85.073101",
    url = "https://doi.org/10.1103/physrevb.85.073101",
    number = "7",
    source = "Crossref",
    issn = "1098-0121, 1550-235X"
}

Andrinopoulos2011

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

×

bibtex

@article{Andrinopoulos2011,
    author = "Andrinopoulos, Lampros and Hine, Nicholas D. M. and Mostofi, Arash A.",
    title = "Calculating dispersion interactions using maximally localized Wannier functions",
    journal = "The Journal of Chemical Physics",
    volume = "135",
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URL: https://books.google.be/books?id=cGh5AAAAIAAJ
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@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"
}

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
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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"
}

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
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@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"
}

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

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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"
}

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
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@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"
}

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
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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"
}

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
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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"
}

Becke2006

Axel D. Becke, Erin R. Johnson
A simple effective potential for exchange
The Journal of Chemical Physics ****, https://doi.org/10.1063/1.2213970 (2006)
URL: https://doi.org/10.1063/1.2213970
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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",
    eprint = "https://doi.org/10.1063/1.2213970"
}

Benedict1998

Lorin X. Benedict, Eric L. Shirley, Robert B. Bohn
Optical Absorption of Insulators and the Electron-Hole Interaction: Anab InitioCalculation
Phys. Rev. Lett. 80, 4514-4517 (1998)
URL: https://doi.org/10.1103/physrevlett.80.4514
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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: {Anab} {InitioCalculation}",
    url = "https://doi.org/10.1103/physrevlett.80.4514",
    volume = "80",
    year = "1998"
}

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
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@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"
}

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
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@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"
}

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
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@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"
}

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
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@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"
}

Berne1998

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

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: http://www-old.ias.ac.in/j_archive/proca/volindex.html
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@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 = "http://www-old.ias.ac.in/j_archive/proca/volindex.html"
}

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
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@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"
}

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
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@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"
}

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
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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"
}

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
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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"
}

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
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×

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"
}

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
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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"
}

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
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×

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"
}

Bloechl1994

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

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
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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"
}

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
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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"
}

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

×

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"
}

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
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×

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"
}

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
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×

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"
}

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

×

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"
}

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

×

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"
}

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

×

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"
}

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

×

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"
}

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

×

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"
}

Bouchet2015

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

×

bibtex

@article{Bouchet2015,
    author = "Bouchet, J. and Bottin, F.",
    title = "Thermal evolution of vibrational properties of $\ensuremath{\alpha}$-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"
}

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

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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"
}

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

×

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"
}

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

×

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"
}

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

×

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"
}

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

×

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"
}

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

×

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"
}

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

×

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"
}

Bylander1990

D. M. Bylander, Leonard Kleinman, Seongbok Lee
Self-consistent calculations of the energy bands and bonding properties of $\mathrmB_12$$\mathrmC_3$
Phys. Rev. B 42, 1394–1403 (1990)
URL: https://link.aps.org/doi/10.1103/PhysRevB.42.1394
bibtex

×

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 ${\mathrm{B}}\_{12}$${\mathrm{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"
}

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

×

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"
}

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

×

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"
}

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

×

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"
}

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

×

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"
}

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

×

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"
}

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

×

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"
}

Caracas2008

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

×

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"
}

Carrier2007

Pierre Carrier, Stefan Rohra, Andreas G"orling
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

×

bibtex

@Article{Carrier2007,
    author = {Carrier, Pierre and Rohra, Stefan and G\"orling, 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"
}

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

×

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"
}

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

×

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"
}

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://onlinelibrary.wiley.com/doi/10.1002/%28SICI%291097-461X%281998%2970%3A⅘%3C933%3A%3AAID-QUA39%3E3.0.CO%3B2-Z
bibtex

×

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://onlinelibrary.wiley.com/doi/10.1002/\%28SICI\%291097-461X\%281998\%2970\%3A⅘\%3C933\%3A\%3AAID-QUA39\%3E3.0.CO\%3B2-Z",
    pages = "933–941",
    keywords = "time-dependent density-functional theory, excited state surfaces, avoided crossings",
    year = "1998"
}

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

×

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"
}

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

×

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"
}

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

×

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"
}

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

×

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"
}

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

×

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"
}

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

×

bibtex

@Article{Chen2016,
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@article{Chen2016a,
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@PHDTHESIS{Cococcioni2002,
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@article{Cococcioni2005,
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@article{Cohen2000,
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@article{Cohen2001,
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@book{Coleman2015,
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@article{Colombo1991,
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@article{Constantin2009,
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@article{Constantin2011,
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@article{Cooper2010,
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The Journal of Chemical Physics 136, 086101 (2012)
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@article{Cortona2012,
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@article{Czyzyk1994,
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@article{Dahlke2005,
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@book{Daubechies1992,
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@article{DeGironcoli1995,
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Rational function representation for accurate exchange energy functionals
The Journal of Chemical Physics 86, 1425-1428 (1987)
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@article{DePristo1987,
    author = "DePristo, Andrew E. and Kress, Joel D.",
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@article{Dederichs1984,
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@article{Dewaele2008,
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@article{Dion2004,
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@article{Dirac1930,
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@article{Djani2012,
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    doi = "10.1103/physrevb.86.054107",
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    url = "http://dx.doi.org/10.1103/physrevb.86.054107",
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    journal = "Phys. Rev. B",
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John F. Dobson, Jun Wang
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@article{Dobson2000,
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Michael Dolg
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@Article{Dolg2005,
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@article{Draxl2006,
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@article{Engel1993,
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Matthias Ernzerhof, Gustavo E. Scuseria
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@article{Ernzerhof1999,
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@article{Escorihuela-Sayalero2017,
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@article{Ghosez2000,
    author = "Ghosez, Philippe and Gonze, Xavier",
    doi = "10.1088/0953-8984/12/43/308",
    number = "43",
    pages = "9179-9188",
    source = "Crossref",
    url = "http://dx.doi.org/10.1088/0953-8984/12/43/308",
    volume = "12",
    journal = "J. Phys.: Condens. Matter",
    publisher = "IOP Publishing",
    title = "Band-by-band decompositions of the Born effective charges",
    issn = "0953-8984, 1361-648X",
    year = "2000",
    month = "October"
}

Giannozzi1991

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

Giannozzi2009

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

Giantomassi2011

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

Gilgien1994

Lise Gilgien, Giulia Galli, Fran\c cois Gygi, Roberto Car
Ab initio study of positron trapping at a vacancy in GaAs
Phys. Rev. Lett. 72, 3214-3217 (1994)
URL: http://dx.doi.org/10.1103/physrevlett.72.3214
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@article{Gilgien1994,
    author = "Gilgien, Lise and Galli, Giulia and Gygi, Fran\c cois and Car, Roberto",
    publisher = "American Physical Society (APS)",
    doi = "10.1103/physrevlett.72.3214",
    title = "Ab initio study of positron trapping at a vacancy in {GaAs}",
    url = "http://dx.doi.org/10.1103/physrevlett.72.3214",
    journal = "Phys. Rev. Lett.",
    issn = "0031-9007",
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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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@article{Gill1996,
    author = "Gill, Peter M. W.",
    publisher = "Informa UK Limited",
    doi = "10.1080/002689796173813",
    title = "A new gradient-corrected exchange functional",
    url = "http://dx.doi.org/10.1080/002689796173813",
    journal = "Molecular Physics",
    issn = "0026-8976, 1362-3028",
    number = "2",
    month = "October",
    volume = "89",
    source = "Crossref",
    year = "1996",
    pages = "433-445"
}

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

Gillet2016

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

Gillet2017

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

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
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@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"
}

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",
    issn = "0031-9007",
    journal = "Phys. Rev. Lett.",
    month = "March",
    number = "10",
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    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Metal-insulator transition in Kohn-Sham theory and quasiparticle theory",
    url = "https://doi.org/10.1103/physrevlett.62.1169",
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    year = "1989"
}

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

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",
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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
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@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"
}

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
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@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"
}

Gonze1990a

Xavier Gonze, Peter K"ackell, Matthias Scheffler
Ghost states for separable, norm-conserving, Iab initioP pseudopotentials
Phys. Rev. B 41, 12264–12267 (1990)
URL: https://link.aps.org/doi/10.1103/PhysRevB.41.12264
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@article{Gonze1990a,
    author = {Gonze, Xavier and K\"ackell, Peter and Scheffler, Matthias},
    title = "Ghost states for separable, norm-conserving, Iab initioP 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"
}

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
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@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"
}

Gonze1995

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

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
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@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"
}

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
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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"
}

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
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@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"
}

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
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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"
}

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
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×

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"
}

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)
URL: http://dx.doi.org/10.1524/zkri.220.5.558.65066
bibtex

×

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 = "⅚",
    pages = "558-562",
    publisher = "Walter de Gruyter GmbH",
    source = "Crossref",
    title = "A brief introduction to the {ABINIT} software package",
    url = "http://dx.doi.org/10.1524/zkri.220.5.558.65066",
    volume = "220",
    year = "2005"
}

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

×

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"
}

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

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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"
}

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

Gonze2011a

X. Gonze, J. W. Zwanziger
Density-operator theory of orbital magnetic susceptibility in periodic insulators
Phys. Rev. B 84, 064445 (2011)
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@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"
}

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
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@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",
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    journal = "Comput. Phys. Commun.",
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}

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Transition state-finding strategies for use with the growing string method
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@Article{Goodrow2009,
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Stefan Grimme
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
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@article{Grimme2006,
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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)
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@article{Grimme2010,
    author = "Grimme, Stefan and Antony, Jens and Ehrlich, Stephan and Krieg, Helge",
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    journal = "The Journal of Chemical Physics",
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}

Grimme2011

Stefan Grimme, Stephan Ehrlich, Lars Goerigk
Effect of the damping function in dispersion corrected density functional theory
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@article{Grimme2011,
    author = "Grimme, Stefan and Ehrlich, Stephan and Goerigk, Lars",
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Grimvall1981

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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
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@book{Grimvall1981,
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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)
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@article{Gruning2009,
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Guido2013

Ciro A. Guido, Eric Brémond, Carlo Adamo, Pietro Cortona
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The Journal of Chemical Physics 138, 021104 (2013)
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@article{Guido2013,
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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)
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@article{Gull2011,
    author = "Gull, Emanuel and Millis, Andrew J. and Lichtenstein, Alexander I. and Rubtsov, Alexey N. and Troyer, Matthias and Werner, Philipp",
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@article{Gunnarsson1976,
    author = "Gunnarsson, O. and Lundqvist, B. I.",
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    doi = "10.1103/physrevb.13.4274",
    title = "Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism",
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Self-consistent Hartree-Fock and screened-exchange calculations in solids: Application to silicon
Phys. Rev. B 34, 4405–4408 (1986)
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@Article{Gygi1986,
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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)
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@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",
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Hahn1983

T. Hahn
International tables for ctystallography
D. Reidel Publushing Company (1983)
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@book{Hahn1983,
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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)
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@Article{Hairer2003,
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Hamann1979

D. R. Hamann, M. Schlüter, C. Chiang
Norm-Conserving Pseudopotentials
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@article{Hamann1979,
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Hamann1989

D. R. Hamann
Generalized norm-conserving pseudopotentials
Phys. Rev. B 40, 2980-2987 (1989)
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@article{Hamann1989,
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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)
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@article{Hamann2005,
    author = "Hamann, D. R. and Wu, Xifan and Rabe, Karin M. and Vanderbilt, David",
    doi = "10.1103/physrevb.71.035117",
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    journal = "Phys. Rev. B",
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    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)
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@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",
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    month = "January"
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Hamann2013

D. R. Hamann
Optimized norm-conserving Vanderbilt pseudopotentials
Phys. Rev. B 88, 085117 (2013)
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@article{Hamann2013,
    author = "Hamann, D. R.",
    doi = "10.1103/physrevb.88.085117",
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    journal = "Phys. Rev. B",
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    number = "8",
    publisher = "American Physical Society (APS)",
    source = "Crossref",
    title = "Optimized norm-conserving Vanderbilt pseudopotentials",
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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
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@article{Hammer1999,
    author = "Hammer, B. and Hansen, L. B. and Nørskov, J. K.",
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    doi = "10.1103/physrevb.59.7413",
    title = "Improved adsorption energetics within density-functional theory using revised Perdew-{Burke}-Ernzerhof functionals",
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    journal = "Phys. Rev. B",
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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)
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@article{Hamprecht1998,
    author = "Hamprecht, Fred A. and Cohen, Aron J. and Tozer, David J. and Handy, Nicholas C.",
    publisher = "AIP Publishing",
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    title = "Development and assessment of new exchange-correlation functionals",
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    journal = "The Journal of Chemical Physics",
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    source = "Crossref",
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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)
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@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}",
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Handy2001

Nicholas C. Handy, Aron J. Cohen
Left-right correlation energy
Molecular Physics 99, 403-412 (2001)
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@article{Handy2001,
    author = "Handy, Nicholas C. and Cohen, Aron J.",
    publisher = "Informa UK Limited",
    doi = "10.1080/00268970010018431",
    title = "Left-right correlation energy",
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@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"
}

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
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@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"
}

Hybertsen1989

Mark S. Hybertsen, Michael Schl"uter, Niels E. Christensen
Calculation of Coulomb-interaction parameters for $\mathrmLa_2$$\mathrmCuO_4$ using a constrained-density-functional approach
Phys. Rev. B 39, 9028–9041 (1989)
URL: https://link.aps.org/doi/10.1103/PhysRevB.39.9028
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@article{Hybertsen1989,
    author = {Hybertsen, Mark S. and Schl\"uter, Michael and Christensen, Niels E.},
    title = "Calculation of Coulomb-interaction parameters for ${\mathrm{La}}\_{2}$${\mathrm{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"
}

IUPAC1988

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

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
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@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"
}

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
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@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"
}

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
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@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"
}

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
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@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"
}

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
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@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"
}

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
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@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"
}

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
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@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
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@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"
}

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
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@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"
}

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: