A Simple Local Correlation Energy Functional for Spherically Confined Atoms from ab Initio Correlation Energy Density
dc.contributor.author
dc.date.accessioned
2018-05-23T07:14:14Z
dc.date.available
2018-05-23T07:14:14Z
dc.date.issued
2017-12-06
dc.identifier.issn
1439-4235
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dc.description.abstract
We propose a simple method of calculating the electron correlation energy density e c (r) and the correlation potential V c (r) from second-order Møller–Plesset amplitudes and its generalization for the case of a configuration interaction wavefunction, based on Nesbet's theorem. The correlation energy density obtained by this method for free and spherically confined Be and He atoms was employed to fit a local analytical density functional based on Wigner's functional. The functional is capable of producing a strong increase in the correlation energy with decreasing confined radius for the Be atom
dc.description.sponsorship
Financial support from the Spanish Ministerio de Economía y Competitividad (grant CTQ2014-54306-P) is gratefully appreciated
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application/pdf
dc.language.iso
eng
dc.publisher
Wiley-VCH Verlag
dc.relation
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: https://doi.org/10.1002/cphc.201700774
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© ChemPhysChem, 2017, vol. 18, núm. 23, p. 3478-3484
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Articles publicats (D-Q)
dc.rights
Tots els drets reservats
dc.subject
dc.title
A Simple Local Correlation Energy Functional for Spherically Confined Atoms from ab Initio Correlation Energy Density
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/embargoedAccess
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
027440
dc.contributor.funder
dc.type.peerreviewed
peer-reviewed
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dc.identifier.eissn
1439-7641