Rigorous derivation of the "X alpha" exchange potential: a deformation approach

Citation
O. Bokanowski et al., Rigorous derivation of the "X alpha" exchange potential: a deformation approach, J MOL ST-TH, 501, 2000, pp. 47-58
Citations number
32
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
ISSN journal
01661280 → ACNP
Volume
501
Year of publication
2000
Pages
47 - 58
Database
ISI
SICI code
0166-1280(20000428)501:<47:RDOT"A>2.0.ZU;2-S
Abstract
We deal with the "Slater-Gasper-Kohn-Sham" local density approximation for the exchange potential of Hartree-Fock models. Our mathematical rigorous me thod to derive the famous "third root term" as well as higher order correct ions is based on deformations (local scaling transformations) of plane wave s and the "high density limit" of infinite number of particles. On the leve l of the exchange energy, this gives a rigorous justification of the Dirac term. For the kinetic energy, this method gives also a rigorous derivation of the Thomas-Fermi-von-Weizsacker model. (C) 2000 Elsevier Science B.V. Al l rights reserved.