Publication
Title
Can the exchange-correlation potential of density functional theory be expressed solely in terms of HOMO and LUMO properties?
Author
Abstract
In a recent Letter with Ayers, we have demonstrated that the idempotent Dirac density matrix generated by any local potential V(r) can be derived in terms of HOMO and LUMO properties. Subsequently we have pointed out that the exchange-only potential V-x(r) of density functional theory can be built from the Dirac matrix gamma(r(1),r(2)) and its functional derivative deltagamma(r(1),r(2))/deltap(r). By utilizing further the equation of motion of the density matrix, we propose an answer in the affirmative to the question posed in the title of this Letter. (C) 2004 Elsevier B.V. All rights reserved.
Language
English
Source (journal)
Chemical physics letters. - Amsterdam
Publication
Amsterdam : 2005
ISSN
0009-2614
Volume/pages
402:1-3(2005), p. 1-3
ISI
000226479900001
Full text (Publisher's DOI)
Full text (publisher's version - intranet only)
UAntwerpen
Faculty/Department
Research group
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identification
Creation 24.02.2012
Last edited 07.08.2017
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