Investigation of exchange potentials for excited states by parameter fitting

Citation
G. Paragi et al., Investigation of exchange potentials for excited states by parameter fitting, CHEM P LETT, 324(5-6), 2000, pp. 440-446
Citations number
13
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
CHEMICAL PHYSICS LETTERS
ISSN journal
00092614 → ACNP
Volume
324
Issue
5-6
Year of publication
2000
Pages
440 - 446
Database
ISI
SICI code
0009-2614(20000714)324:5-6<440:IOEPFE>2.0.ZU;2-S
Abstract
We have examined the effects of the excitation to ground-state exchange pot entials by fitting to empirical ensemble energies in the frame of the Gross -Oliveira-Kohn's density functional theory (GOK-DFT). Empirical ensemble en ergies for He, Be, B have been determined by using experimental first, seco nd and third excitation energies, and the coefficients of the local term in the exchange functionals concerned, have been fitted to the empirical ense mble energies for a range of the weighting factor characterizing the ensemb le. The presented results have been discussed and compared with other theor etical considerations. (C) 2000 Elsevier Science B.V. All rights reserved.