Publication
Title
A direct derivation of the optimized effective potential using orbital perturbation theory
Author
Abstract
The Hartree-Fock (HP) orbitals and energies are related to the Kohn-Sham (KS) orbitals and energies through an orbital perturbation theory. While the HF method is proposed as a density functional theory, the equalization of the HF density and the KS density leads to a constraint on the perturbation terms. To first order, this constraint gives the standard optimized effective potential (OEP) equation. Further, it is shown that operating the Laplacian operator on the above constraint will lead naturally to Nagy's local effective exchange potential obtained by summarizing the HF and the KS single particle motion equations. The higher order perturbation terms, the Green's function version of the approach and the inclusion of the correlation in the OEP equation using this method are briefly discussed.
Language
English
Source (journal)
Philosophical magazine: B: physics of condensed matter: electronic, optical and magnetic properties. - London, 1978 - 2002
Mechanics electronic optical and magnetic properties
Publication
London : 2000
ISSN
1364-2812
0141-8637
0958-6644
Volume/pages
80:3(2000), p. 409-419
ISI
000085873600007
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 19.07.2017
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