Premium
Integral constraint on the density functional for nonadditive kinetic energy in Kohn–Sham theory for subsystems
Author(s) -
Nalewajski Roman F.
Publication year - 2000
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(2000)76:2<252::aid-qua14>3.0.co;2-p
Subject(s) - kohn–sham equations , kinetic energy , constraint (computer aided design) , density functional theory , homogeneity (statistics) , orbital free density functional theory , energy functional , physics , electron , thomas–fermi model , functional theory , hybrid functional , quantum mechanics , statistical physics , mathematical physics , mathematics , statistics , geometry
The exact equation, called the partial “homogeneity” relation , involving the nonadditive kinetic energy functional of the noninteracting electrons is derived within the Kohn–Sham theory for subsystems. It has implications for the functional structure, e.g., predicting its explicit dependence upon the subsystem numbers of electrons. This constraint is not satisfied by the approximate functionals derived from the Thomas–Fermi and Weizsäcker density functionals for the kinetic energy. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 76: 252–258, 2000