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% Use CASSI abbreviations wherever available.
% To check for abbreviations, see http://cassi.cas.org/.
% To alphabetize list, use M-x bibtex-sort-buffer in emacs.
% Use only ASCII characters so that the file works with bibtex.
% Special characters are input with {}, e.g. \'{e} and \l{}.
% To find out any non-ASCII characters use e.g.
% $ grep --color='auto' -P -n "[^\x00-\x7F]" libxc.bib
@article{Acharya1980_6978,
title = {An atomic kinetic energy functional with full {Weizsacker} correction},
author = {P. K. Acharya and L. J. Bartolotti and S. B. Sears and R. G. Parr},
journal = {Proc. Natl. Acad. Sci. U. S. A.},
volume = {77},
number = {12},
pages = {6978},
year = {1980},
doi = {10.1073/pnas.77.12.6978},
url = {http://www.pnas.org/content/77/12/6978.abstract}
}
@article{Adamo1997_242,
title = "Toward reliable adiabatic connection models free from adjustable parameters",
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url = "http://www.sciencedirect.com/science/article/pii/S0009261497006519",
}
@article{Adamo1998_664,
title = "Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters: The {mPW} and {mPW1PW} models",
author = "C. Adamo and V. Barone",
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}
@article{Adamo1999_6158,
title = "Toward reliable density functional methods without adjustable parameters: The {PBE0} model",
author = "C. Adamo and V. Barone",
journal = "J. Chem. Phys.",
year = "1999",
volume = "110",
number = "13",
pages = "6158",
doi = "10.1063/1.478522",
url = "http://scitation.aip.org/content/aip/journal/jcp/110/13/10.1063/1.478522"
}
@article{Adamo2002_5933,
title = "Physically motivated density functionals with improved performances: The modified {Perdew}--{Burke}--{Ernzerhof} model",
author = "C. Adamo and V. Barone",
journal = "J. Chem. Phys.",
year = "2002",
volume = "116",
number = "14",
pages = "5933",
doi = "10.1063/1.1458927",
url = "http://scitation.aip.org/content/aip/journal/jcp/116/14/10.1063/1.1458927"
}
@article{Adamson1998_6,
title = "Empirical density functionals",
author = "R. D. Adamson and P. M. W. Gill and J. A. Pople",
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issn = "0009-2614",
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url = "http://www.sciencedirect.com/science/article/pii/S0009261497012827"
}
@article{Ai2021_1207,
author = {Ai, Wenna and Fang, Wei-Hai and Su, Neil Qiang},
title = {The Role of Range-Separated Correlation in Long-Range Corrected Hybrid Functionals},
journal = {J. Phys. Chem. Lett.},
volume = {12},
pages = {1207-1213},
year = {2021},
doi = {10.1021/acs.jpclett.0c03621},
url = {https://doi.org/10.1021/acs.jpclett.0c03621}
}
@article{Akinaga2008_348,
title = "Range-separation by the {Yukawa} potential in long-range corrected density functional theory with {Gaussian}-type basis functions",
author = "Y. Akinaga and S. Ten-no",
journal = "Chem. Phys. Lett.",
volume = "462",
number = "4--6",
pages = "348",
year = "2008",
issn = "0009-2614",
doi = "10.1016/j.cplett.2008.07.103",
url = "http://www.sciencedirect.com/science/article/pii/S0009261408010609"
}
@article{Anderson2017_1656,
author = {Anderson, Lindsey N. and Oviedo, M. Bel\'{e}n and Wong, Bryan M.},
title = {Accurate Electron Affinities and Orbital Energies of Anions from a Nonempirically Tuned Range-Separated Density Functional Theory Approach},
journal = {J. Chem. Theory Comput.},
volume = {13},
number = {4},
pages = {1656-1666},
year = {2017},
doi = {10.1021/acs.jctc.6b01249},
url = {https://doi.org/10.1021/acs.jctc.6b01249}
}
@article{Armiento2005_085108,
title = {Functional designed to include surface effects in self-consistent density functional theory},
author = {R. Armiento and A. E. Mattsson},
journal = {Phys. Rev. B},
volume = {72},
issue = {8},
pages = {085108},
year = {2005},
month = {Aug},
publisher = {American Physical Society},
doi = {10.1103/PhysRevB.72.085108},
url = {http://link.aps.org/doi/10.1103/PhysRevB.72.085108}
}
@article{Armiento2013_036402,
title = {Orbital Localization, Charge Transfer, and Band Gaps in Semilocal Density-Functional Theory},
author = {R. Armiento and S. K\"{u}mmel},
journal = {Phys. Rev. Lett.},
volume = {111},
issue = {3},
pages = {036402},
year = {2013},
month = {Jul},
publisher = {American Physical Society},
doi = {10.1103/PhysRevLett.111.036402},
url = {http://link.aps.org/doi/10.1103/PhysRevLett.111.036402}
}
@article{Aschebrock2019_033082,
title = {Ultranonlocality and accurate band gaps from a meta-generalized gradient approximation},
author = {Aschebrock, Thilo and K\"{u}mmel, Stephan},
journal = {Phys. Rev. Res.},
volume = {1},
issue = {3},
pages = {033082},
year = {2019},
month = {Nov},
publisher = {American Physical Society},
doi = {10.1103/PhysRevResearch.1.033082},
url = {https://link.aps.org/doi/10.1103/PhysRevResearch.1.033082}
}
@article{Attaccalite2002_256601,
title = {Correlation Energy and Spin Polarization in the {2D} Electron Gas},
author = {C. Attaccalite and S. Moroni and P. Gori-Giorgi and G. B. Bachelet},
journal = {Phys. Rev. Lett.},
volume = {88},
issue = {25},
pages = {256601},
year = {2002},
month = {Jun},
publisher = {American Physical Society},
doi = {10.1103/PhysRevLett.88.256601},
url = {http://link.aps.org/doi/10.1103/PhysRevLett.88.256601}
}
@article{Austin2012_4989,
author = {Austin, Amy and Petersson, George A. and Frisch, Michael J. and Dobek, Frank J. and Scalmani, Giovanni and Throssell, Kyle},
title = {A Density Functional with Spherical Atom Dispersion Terms},
journal = {J. Chem. Theory Comput.},
volume = {8},
number = {12},
pages = {4989-5007},
year = {2012},
doi = {10.1021/ct300778e},
url = {https://doi.org/10.1021/ct300778e}
}
@article{Baer2005_043002,
title = {Density Functional Theory with Correct Long-Range Asymptotic Behavior},
author = {Baer, Roi and Neuhauser, Daniel},
journal = {Phys. Rev. Lett.},
volume = {94},
issue = {4},
pages = {043002},
year = {2005},
month = {Feb},
publisher = {American Physical Society},
doi = {10.1103/PhysRevLett.94.043002},
url = {https://link.aps.org/doi/10.1103/PhysRevLett.94.043002}
}
@article{Baltin1972_1176,
author = "R. Baltin",
title = "The Energy-Density Functional of an Electron Gas in Locally Linear Approximation of the One-Body Potential",
journal = "Z. Naturforsch. A",
year = "1972",
publisher = "De Gruyter",
address = "Berlin, Boston",
volume = "27",
number = "8-9",
doi = "10.1515/zna-1972-8-903",
pages = "1176 - 1186",
url = "https://www.degruyter.com/view/journals/zna/27/8-9/article-p1176.xml"
}
@article{Bartok2019_161101,
author = {Bart\'{o}k, Albert P. and Yates, Jonathan R.},
title = {Regularized {SCAN} functional},
journal = {J. Chem. Phys.},
volume = {150},
number = {16},
pages = {161101},
year = {2019},
doi = {10.1063/1.5094646},
url = {https://doi.org/10.1063/1.5094646}
}
@article{Becke1986_4524,
title = "Density functional calculations of molecular bond energies",
author = "A. D. Becke",
journal = "J. Chem. Phys.",
year = "1986",
volume = "84",
number = "8",
pages = "4524",
doi = "10.1063/1.450025",
url = "http://scitation.aip.org/content/aip/journal/jcp/84/8/10.1063/1.450025"
}
@article{Becke1986_7184,
title = "On the large-gradient behavior of the density functional exchange energy",
author = "A. D. Becke",
journal = "J. Chem. Phys.",
year = "1986",
volume = "85",
number = "12",
pages = "7184",
doi = "10.1063/1.451353",
url = "http://scitation.aip.org/content/aip/journal/jcp/85/12/10.1063/1.451353"
}
@article{Becke1988_1053,
author = {A. D. Becke},
title = {Correlation energy of an inhomogeneous electron gas: A coordinate-space model},
journal = {J. Chem. Phys.},
volume = {88},
number = {2},
pages = {1053-1062},
year = {1988},
doi = {10.1063/1.454274},
url = {https://doi.org/10.1063/1.454274},
}
@article{Becke1988_3098,
title = {Density-functional exchange-energy approximation with correct asymptotic behavior},
author = {A. D. Becke},
journal = {Phys. Rev. A},
volume = {38},
issue = {6},
pages = {3098},
year = {1988},
month = {Sep},
publisher = {American Physical Society},
doi = {10.1103/PhysRevA.38.3098},
url = {http://link.aps.org/doi/10.1103/PhysRevA.38.3098}
}
@article{Becke1989_3761,
title = {Exchange holes in inhomogeneous systems: A coordinate-space model},
author = {A. D. Becke and M. R. Roussel},
journal = {Phys. Rev. A},
volume = {39},
issue = {8},
pages = {3761},
year = {1989},
month = {Apr},
publisher = {American Physical Society},
doi = {10.1103/PhysRevA.39.3761},
url = {http://link.aps.org/doi/10.1103/PhysRevA.39.3761}
}
@article{Becke1993_1372,
title = "A new mixing of {Hartree}--{Fock} and local density-functional theories",
author = "A. D. Becke",
journal = "J. Chem. Phys.",
year = "1993",
volume = "98",
number = "2",
pages = "1372",
doi = "10.1063/1.464304",
url = "http://scitation.aip.org/content/aip/journal/jcp/98/2/10.1063/1.464304"
}
@article{Becke1993_5648,
title = "Density-functional thermochemistry. {III}. {The} role of exact exchange",
author = "A. D. Becke",
journal = "J. Chem. Phys.",
year = "1993",
volume = "98",
number = "7",
pages = "5648",
url = "http://scitation.aip.org/content/aip/journal/jcp/98/7/10.1063/1.464913",
doi = "10.1063/1.464913"
}
@article{Becke1994_625,
author = {Becke, Axel D.},
title = {Thermochemical tests of a kinetic-energy dependent exchange-correlation approximation},
journal = {Int. J. Quantum Chem.},
volume = {52},
number = {S28},
pages = {625-632},
doi = {10.1002/qua.560520855},
url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.560520855},
year = {1994}
}
@article{Becke1996_1040,
title = "Density-functional thermochemistry. {IV}. {A} new dynamical correlation functional and implications for exact-exchange mixing",
author = "A. D. Becke",
journal = "J. Chem. Phys.",
year = "1996",
volume = "104",
number = "3",
pages = "1040",
doi = "10.1063/1.470829",
url = "http://scitation.aip.org/content/aip/journal/jcp/104/3/10.1063/1.470829"
}
@article{Becke1997_8554,
title = "Density-functional thermochemistry. {V}. {Systematic} optimization of exchange-correlation functionals",
author = "A. D. Becke",
journal = "J. Chem. Phys.",
year = "1997",
volume = "107",
number = "20",
pages = "8554",
doi = "10.1063/1.475007",
url = "http://scitation.aip.org/content/aip/journal/jcp/107/20/10.1063/1.475007"
}
@article{Becke1998_2092,
author = {Becke, Axel D.},
title = {A new inhomogeneity parameter in density-functional theory},
journal = {J. Chem. Phys.},
volume = {109},
number = {6},
pages = {2092-2098},
year = {1998},
doi = {10.1063/1.476722},
url = {https://doi.org/10.1063/1.476722},
}
@article{Becke2000_4020,
author = "Becke, Axel D.",
title = "Simulation of delocalized exchange by local density functionals",
journal = "J. Chem. Phys.",
year = "2000",
volume = "112",
number = "9",
pages = "4020-4026",
url = "http://scitation.aip.org/content/aip/journal/jcp/112/9/10.1063/1.480951",
doi = "10.1063/1.480951"
}
@article{Becke2006_221101,
author = "A. D. Becke and E. R. Johnson",
title = "A simple effective potential for exchange",
journal = "J. Chem. Phys.",
year = "2006",
volume = "124",
number = "22",
pages = 221101,
doi = "10.1063/1.2213970",
url = "http://scitation.aip.org/content/aip/journal/jcp/124/22/10.1063/1.2213970"
}
@article{Berland2014_035412,
title = {Exchange functional that tests the robustness of the plasmon description of the van der {Waals} density functional},
author = {K. Berland and P. Hyldgaard},
journal = {Phys. Rev. B},
volume = {89},
issue = {3},
pages = {035412},
year = {2014},
month = {Jan},
publisher = {American Physical Society},
doi = {10.1103/PhysRevB.89.035412},
url = {http://link.aps.org/doi/10.1103/PhysRevB.89.035412}
}
@article{Bernard2012_204103,
author = {Yves A. Bernard and Yihan Shao and Anna I. Krylov},
title = {General formulation of spin-flip time-dependent density functional theory using non-collinear kernels: Theory, implementation, and benchmarks},
journal = {J. Chem. Phys.},
volume = {136},
number = {20},
pages = {204103},
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