Title
Investigation of exchange-correlation potentials in ensemble density functional theory: parameter fitting and excitation energy Investigation of exchange-correlation potentials in ensemble density functional theory: parameter fitting and excitation energy
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
Amsterdam ,
Subject
Chemistry
Source (journal)
Theochem: applications of theoretical chemistry to organic, inorganic and biological problems. - Amsterdam, 1981 - 2010
Volume/pages
571(2001) , p. 153-161
ISSN
0166-1280
ISI
000171434200016
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
The Gross-Oliviera-Kohn's density functional theory (GOK-DFT) has been applied to ensembles consisting of 1st, 2nd and 3rd excited states of atoms. The main reason for the lack of widespread applications of GOK-DFT is the unknown explicit dependence of the exchange-correlation energy functional on the ensemble parameter (or weighting factor). In our investigations, the coefficient of the local term in the exchange-correlation functional has been determined requiring the calculated and the empirical ensemble energies to be equal. In calculations, different ground state approximations of the exchange and correlation functionals have been used and fitted to excited ensembles, and different expressions for the excitation energies have been tested and compared. Namely 1st, 2nd and 3rd excitation energies of He and Be have been calculated with ground state and with fitted X alpha, Becke, Gunnarsson-Lundqvist and Becke-Lee-Young-Parr functionals. (C) 2001 Elsevier Science B.V. All rights reserved.
E-info
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