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Title
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Investigation of exchange potentials for excited states by parameter fitting
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Author
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Abstract
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| 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. |
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Language
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English
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Source (journal)
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Chemical physics letters. - Amsterdam, 1967, currens
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Publication
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Amsterdam
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2000
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ISSN
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0009-2614
[print]
1873-4448
[online]
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Volume/pages
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324
:5-6
(2000)
, p. 440-446
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ISI
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000088175900018
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Full text (Publisher's DOI)
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Full text (publisher's version - intranet only)
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