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231224s2016 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.24493
|2 doi
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|a eng
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|a Vyboishchikov, Sergei F
|e verfasserin
|4 aut
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|a Correlation energy, correlated electron density, and exchange-correlation potential in some spherically confined atoms
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|c 2016
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
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|2 rdacarrier
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|a Date Completed 19.07.2018
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|a Date Revised 19.07.2018
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2016 Wiley Periodicals, Inc.
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|a We report correlation energies, electron densities, and exchange-correlation potentials obtained from configuration interaction and density functional calculations on spherically confined He, Be, Be2+ , and Ne atoms. The variation of the correlation energy with the confinement radius Rc is relatively small for the He, Be2+ , and Ne systems. Curiously, the Lee-Yang-Parr (LYP) functional works well for weak confinements but fails completely for small Rc . However, in the neutral beryllium atom the CI correlation energy increases markedly with decreasing Rc . This effect is less pronounced at the density-functional theory level. The LYP functional performs very well for the unconfined Be atom, but fails badly for small Rc . The standard exchange-correlation potentials exhibit significant deviation from the "exact" potential obtained by inversion of Kohn-Sham equation. The LYP correlation potential behaves erratically at strong confinements. © 2016 Wiley Periodicals, Inc
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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a confined atoms
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|a correlation energy
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|a density-functional theory
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|a electron density
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 37(2016), 31 vom: 05. Dez., Seite 2677-2686
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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|g volume:37
|g year:2016
|g number:31
|g day:05
|g month:12
|g pages:2677-2686
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|u http://dx.doi.org/10.1002/jcc.24493
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