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dc.creatorAlcoba, Diego Ricardo-
dc.creatorTorre, Alicia-
dc.creatorLain, Luis-
dc.creatorMassaccesi, Gustavo Ernesto-
dc.creatorOña, Ofelia Beatriz-
dc.date2016-04-12T20:16:53Z-
dc.date2016-04-12T20:16:53Z-
dc.date2014-06-
dc.date2016-05-06 15:52:43.262787-03-
dc.date.accessioned2019-04-29T15:51:35Z-
dc.date.available2019-04-29T15:51:35Z-
dc.date.issued2014-06-
dc.identifierAlcoba, Diego Ricardo; Torre, Alicia; Lain, Luis ; Massaccesi, Gustavo Ernesto; Oña, Ofelia Beatriz; Configuration interaction wave functions: A seniority number approach; American Institute of Physics; Journal of Chemical Physics; 140; 23; 6-2014; 234103-234103-
dc.identifier0021-9606-
dc.identifierhttp://hdl.handle.net/11336/5176-
dc.identifier.urihttp://rodna.bn.gov.ar:8080/jspui/handle/bnmm/303931-
dc.descriptionThis work deals with the configuration interaction method when an N-electron Hamiltonian is projected on Slater determinants which are classified according to their seniority number values. We study the spin features of the wave functions and the size of the matrices required to formulate states of any spin symmetry within this treatment. Correlation energies associated with the wave functions arising from the seniority-based configuration interaction procedure are determined for three types of molecular orbital basis: canonical molecular orbitals, natural orbitals, and the orbitals resulting from minimizing the expectation value of the N-electron seniority number operator. The performance of these bases is analyzed by means of numerical results obtained from selected N-electron systems of several spin symmetries. The comparison of the results highlights the efficiency of the molecular orbital basis which minimizes the mean value of the seniority number for a state, yielding energy values closer to those provided by the full configuration interaction procedure.-
dc.descriptionFil: Alcoba, Diego Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina-
dc.descriptionFil: Torre, Alicia. Universidad del Pais Vasco; España-
dc.descriptionFil: Lain, Luis . Universidad del Pais Vasco; España-
dc.descriptionFil: Massaccesi, Gustavo Ernesto. Universidad de Buenos Aires. Ciclo Básico Común; Argentina-
dc.descriptionFil: Oña, Ofelia Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina-
dc.formatapplication/pdf-
dc.formatapplication/pdf-
dc.formatapplication/pdf-
dc.languageeng-
dc.publisherAmerican Institute of Physics-
dc.relationinfo:eu-repo/semantics/altIdentifier/url/http://scitation.aip.org/content/aip/journal/jcp/140/23/10.1063/1.4882881-
dc.relationinfo:eu-repo/semantics/altIdentifier/doi/10.1063/1.4882881-
dc.relationinfo:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1063/1.4882881-
dc.rightsinfo:eu-repo/semantics/openAccess-
dc.rightshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/-
dc.sourcereponame:CONICET Digital (CONICET)-
dc.sourceinstname:Consejo Nacional de Investigaciones Científicas y Técnicas-
dc.sourceinstacron:CONICET-
dc.subjectCONFIGURATION INTERACTION-
dc.subjectSENIORITY NUMBER-
dc.subjectHAMILTONIAN PROJECTED-
dc.subjectWAVE FUNCTION-
dc.subjectFísica Atómica, Molecular y Química-
dc.subjectCiencias Físicas-
dc.subjectCIENCIAS NATURALES Y EXACTAS-
dc.titleConfiguration interaction wave functions: A seniority number approach-
dc.typeinfo:eu-repo/semantics/article-
dc.typeinfo:eu-repo/semantics/publishedVersion-
dc.typeinfo:ar-repo/semantics/articulo-
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