Title
Investigation of exchange potentials for excited states by parameter fitting Investigation of exchange potentials for excited states by parameter fitting
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. 440-446
ISSN
0009-2614
ISI
000088175900018
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
We have examined the effects of the excitation to ground-state exchange potentials by fitting to empirical ensemble energies in the frame of the Gross-Oliveira-Kohn's density functional theory (GOK-DFT). Empirical ensemble energies for He, Be, B have been determined by using experimental first, second and third excitation energies, and the coefficients of the local term in the exchange functionals concerned, have been fitted to the empirical ensemble energies for a range of the weighting factor characterizing the ensemble. The presented results have been discussed and compared with other theoretical considerations. (C) 2000 Elsevier Science B.V. All rights reserved.
E-info
https://repository.uantwerpen.be/docman/iruaauth/03cb4c/4526796.pdf
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