FUNCTIONAL-ANALYSIS CONCEPTS AND HARTREE-FOCK INSTABILITY CONDITIONS

Citation
Gme. Silva et al., FUNCTIONAL-ANALYSIS CONCEPTS AND HARTREE-FOCK INSTABILITY CONDITIONS, Journal of mathematical chemistry, 13(3-4), 1993, pp. 317-330
Citations number
17
Categorie Soggetti
Chemistry,Mathematics
ISSN journal
02599791
Volume
13
Issue
3-4
Year of publication
1993
Pages
317 - 330
Database
ISI
SICI code
0259-9791(1993)13:3-4<317:FCAHIC>2.0.ZU;2-Q
Abstract
Concepts of functional analysis, namely, regular points, tangent subsp aces, constraint surfaces, Lagrangian matrix restricted to the tangent subspace of a constraint surface, are presented in connection with th e Hartree-Fock (HF) problem. The energy functional in LCAO approximati on is considered to be a polynomial function of several variables subj ect to subsidiary conditions. General HF equations and instability con ditions for the unrestricted Hartree-Fock (UHF) solutions are derived from this standpoint.