Publication
Title
Integral equation theory of the exchange potential, HOMO-LUMO properties, and sum rules for the exchange-correlation force
Author
Abstract
Recently, a formally exact integral equation for the exchange potential V-x(r) has been presented by the authors. In the admittedly simplistic limit in which Slater-Kohn-Sham and Hartree-Fock determinants become equal, this integral equation reduces to that given by Della Sala and Gorling. Here, a proposal is made to relate, but now approximately, the formally exact equation for V-x(r) to HOMO-LUMO properties. The addition of a correlation contribution V-c(r) to V-x(r), the sum being the exchange-correlation potential V-xc(r), is finally considered, some exact properties and especially sum rules for the force -partial derivative V-xc/partial derivative r being the focus.
Language
English
Source (journal)
Molecular physics. - London
Publication
London : 2005
ISSN
0026-8976
Volume/pages
103:9(2005), p. 1261-1270
ISI
000228969700005
Full text (Publisher's DOI)
UAntwerpen
Faculty/Department
Research group
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identification
Creation 03.01.2013
Last edited 31.05.2017
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