Title
Exchange potential via functional differentiation of the Dirac idempotent density matrix Exchange potential via functional differentiation of the Dirac idempotent density matrix
Author
Publication type
article
Publication
Lancaster, Pa ,
Subject
Physics
Source (journal)
Physical review : A : atomic, molecular and optical physics. - Lancaster, Pa, 1990 - 2015
Volume/pages
69(2004) :6 , 4 p.
ISSN
1094-1622
1050-2947
Article Reference
064101
Carrier
E-only publicatie
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
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.
Full text (open access)
https://repository.uantwerpen.be/docman/irua/1a0c73/7980.pdf
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