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Alternative Ornstein–Zernike models from the homogeneous electron liquid for density functional theory calculations
Author(s) -
CuevasSaavedra Rogelio,
Thompson David C.,
Ayers Paul W.
Publication year - 2016
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25081
Subject(s) - zernike polynomials , parameterized complexity , ornstein–zernike equation , homogeneous , work (physics) , statistical physics , physics , electron , function (biology) , correlation function (quantum field theory) , mathematics , quantum mechanics , mathematical analysis , algorithm , integral equation , wavefront , evolutionary biology , dielectric , biology
Alternatives to the Ornstein–Zernike direct correlation function (DCF) are proposed, parameterized to reproduce the homogeneous electron liquid, and applied to atomic and molecular systems. This generalizes the work of Amovilli and March [ Phys. Rev. B 76 , 195104 (2007)], where the ordinary Ornstein–Zernike DCF was used. Unlike the Ornstein–Zernike DCF, one of the alternative DCFs explored in this present work produces normalized exchange‐correlation holes. © 2016 Wiley Periodicals, Inc.