Publication
Title
Exchange potential via functional differentiation of the Dirac idempotent density matrix
Author
Abstract
Following two illustrative examples, a quite general form for the functional derivative of the Dirac density matrix gamma(r(1),r(2)) with respect to the electron density rho(r) is proposed. In turn, this functional derivative is related to a further three-point object, which reduces to the linear response function chi(0)(r(1),r) when r(2) tends to r(1). The main application is then to derive the exchange-only potential of density functional theory. To avoid heavy numerical work in molecules and clusters, an approximation is suggested, with major calculational simplifications as a probable consequence.
Language
English
Source (journal)
Physical review : A : atomic, molecular and optical physics. - Lancaster, Pa, 1990 - 2015
Publication
Lancaster, Pa : 2004
ISSN
1094-1622 [online]
1050-2947 [print]
Volume/pages
69:6(2004), 4 p.
Article Reference
064101
ISI
000222471400120
Medium
E-only publicatie
Full text (Publisher's DOI)
Full text (open access)
UAntwerpen
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identification
Creation 12.07.2012
Last edited 02.07.2017
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