Correlation energy, correlated electron density, and exchange-correlation potential in some spherically confined atoms
dc.contributor.author
dc.date.accessioned
2017-03-06T07:31:19Z
dc.date.available
2017-03-06T07:31:19Z
dc.date.issued
2016-12-05
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0192-8651
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dc.description.abstract
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
dc.description.sponsorship
Contract grant number: CTQ2014-54306-P
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application/pdf
dc.language.iso
eng
dc.publisher
Wiley
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info:eu-repo/grantAgreement/MINECO//CTQ2014-54306-P/ES/ESTUDIOS TEORICO-EXPERIMENTALES DE CICLACIONES CATALIZADAS POR METALES DE TRANSICION. NUEVOS DESARROLLOS EN AROMATICIDAD, FUNCIONALES DE LA DENSIDAD Y QUIMICA SUPRAMOLECULAR/
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Reproducció digital del document publicat a: http://dx.doi.org/10.1002/jcc.24493
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© Journal of Computational Chemistry, 2016, vol. 37, núm. 31, p. 2677-2686
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Articles publicats (D-Q)
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Tots els drets reservats
dc.subject
dc.title
Correlation energy, correlated electron density, and exchange-correlation potential in some spherically confined atoms
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/embargoedAccess
dc.embargo.terms
Cap
dc.date.embargoEndDate
info:eu-repo/date/embargoEnd/2026-01-01
dc.type.version
info:eu-repo/semantics/publishedVersion
dc.identifier.doi
dc.identifier.idgrec
025927
dc.contributor.funder
dc.relation.ProjectAcronym
dc.identifier.eissn
1096-987X