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Title
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Investigation of exchange-correlation potentials in ensemble density functional theory: parameter fitting and excitation energy
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Author
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Abstract
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| 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. |
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Language
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English
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Source (journal)
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Theochem: applications of theoretical chemistry to organic, inorganic and biological problems. - Amsterdam, 1981 - 2010
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Publication
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Amsterdam
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2001
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ISSN
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0166-1280
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DOI
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10.1016/S0166-1280(01)00561-9
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Volume/pages
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571
(2001)
, p. 153-161
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ISI
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000171434200016
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Full text (Publisher's DOI)
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Full text (publisher's version - intranet only)
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