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Simple modification of the LeeYangParr correlation functional to satisfy exact nonuniform scaling requirements
Author(s) -
Ivanov Stanislav
Publication year - 1996
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/(sici)1097-461x(1996)60:7<1403::aid-qua22>3.0.co;2-3
Subject(s) - scaling , density functional theory , simple (philosophy) , function (biology) , statistical physics , correlation , hybrid functional , energy (signal processing) , correlation function (quantum field theory) , mathematics , physics , computational chemistry , quantum mechanics , chemistry , philosophy , geometry , epistemology , evolutionary biology , biology , dielectric
In density functional theory (DFT) the exchange‐correlation energy has to be approximated. One of the most widely used approximations to the correlation component, the Lee(SINGLEBOND)Yang(SINGLEBOND)Parr (LYP) functional does not obey nonuniform scaling requirements. We propose a modifying function that makes this functional satisfy nonuniform scaling constraints. As a result, two modified LYP functionals are suggested. One of them, optimized in a preliminary way, exhibits some properties better than the original LYP functional. This implies that nonuniform scaling requirements convey very important information and all approximate functionals in DFT should be made to satisfy these requirements. Our modifying factor could be used to improve the nonuniform scaling properties not only of E c LYP [ n ] but also of most functionals which do not obey these conditions. © 1996 John Wiley & Sons, Inc.