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Authordc.contributor.authorFuentealba Rosas, Patricio 
Admission datedc.date.accessioned2018-12-19T20:28:34Z
Available datedc.date.available2018-12-19T20:28:34Z
Publication datedc.date.issued1993
Cita de ítemdc.identifier.citationJournal of Molecular Structure: THEOCHEM, Volumen 287, Issue C, 1993, Pages 35-38
Identifierdc.identifier.issn01661280
Identifierdc.identifier.other10.1016/0166-1280(93)87200-W
Identifierdc.identifier.urihttp://repositorio.uchile.cl/handle/2250/153541
Abstractdc.description.abstractThe spherical average of the Hartree-Fock second-order density matrix is approximated through an ansatz similar to that proposed by McWeeny for the exact second-order density matrix. This leads to the definition of a Pauli correlation factor which produces the exchange hole. In this work, the Pauli correlation factor is modeled in order to obtain an exchange energy density functional. The factor satisfies the normalization condition of the second-order density matrix. Numerical results are presented for the atoms He-Ar. © 1993.
Lenguagedc.language.isoen
Type of licensedc.rightsAttribution-NonCommercial-NoDerivs 3.0 Chile
Link to Licensedc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/3.0/cl/
Sourcedc.sourceJournal of Molecular Structure: THEOCHEM
Keywordsdc.subjectBiochemistry
Keywordsdc.subjectCondensed Matter Physics
Keywordsdc.subjectPhysical and Theoretical Chemistry
Títulodc.titleExchange energy functional from a Pauli correlationfactor model
Document typedc.typeArtículo de revista
Catalogueruchile.catalogadorcrb
Indexationuchile.indexArtículo de publicación SCOPUS
uchile.cosechauchile.cosechaSI


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Attribution-NonCommercial-NoDerivs 3.0 Chile
Except where otherwise noted, this item's license is described as Attribution-NonCommercial-NoDerivs 3.0 Chile