Title
Density-functional derivatives from exact orbital functionals Density-functional derivatives from exact orbital functionals
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
Amsterdam ,
Subject
Physics
Chemistry
Source (journal)
Chemical physics letters. - Amsterdam
Volume/pages
324(2000) :5-6 , p. 447-452
ISSN
0009-2614
ISI
000088175900019
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
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.
E-info
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