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Integral constraint on the density functional for nonadditive kinetic energy in Kohn–Sham theory for subsystems

✍ Scribed by Roman F. Nalewajski

Publisher: John Wiley and Sons
Year: 2000
Tongue: English
Weight: 269 KB
Volume: 76
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(2000)76:2<252::aid-qua14>3.0.co;2-p

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✦ Synopsis

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 Weizsacker density functionals for the kinetic energy. ᮊ 2000

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