Publication
Title
Density-functional derivatives from exact orbital functionals
Author
Abstract
We demonstrate a method to calculate the density-functional derivative of a physical quantity from its exact orbital-functional expression. For the Kohn-Sham (KS) exchange potential, the method is identical with the optimized effective potential method (OEP). The Krieger-Li-Iafrate (KLI) approximation is also applicable which enables us to calculate KLI derivatives for all functionals. This KLI derivative preserves many essential properties of the functional derivatives and can be used algebraically. As an application, the kinetic energy functional derivative is addressed by this approach. Finally the high-order derivatives and the variational equation are discussed, which also reveals the deficiency of the method. (C) 2000 Elsevier Science B.V. All rights reserved.
Language
English
Source (journal)
Chemical physics letters. - Amsterdam
Publication
Amsterdam : 2000
ISSN
0009-2614
Volume/pages
324:5-6(2000), p. 447-452
ISI
000088175900019
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 29.02.2012
Last edited 17.11.2017
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