Title
Can the exchange-correlation potential of density functional theory be expressed solely in terms of HOMO and LUMO properties? Can the exchange-correlation potential of density functional theory be expressed solely in terms of HOMO and LUMO properties?
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
Amsterdam ,
Subject
Physics
Chemistry
Source (journal)
Chemical physics letters. - Amsterdam
Volume/pages
402(2005) :1-3 , p. 1-3
ISSN
0009-2614
ISI
000226479900001
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
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.
E-info
https://repository.uantwerpen.be/docman/iruaauth/3b9abc/fea1906.pdf
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