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dc.contributor.author
Alcoba, Diego Ricardo
dc.contributor.author
Torre, Alicia
dc.contributor.author
Lain, Luis
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Oña, Ofelia Beatriz
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Capuzzi, Pablo
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Van Raemdonck, Mario
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Bultinck, Patrick
dc.contributor.author
Van Neck, Dimitri
dc.date.available
2016-09-05T20:28:53Z
dc.date.issued
2014-12
dc.identifier.citation
Alcoba, Diego Ricardo; Torre, Alicia; Lain, Luis; Oña, Ofelia Beatriz; Capuzzi, Pablo; et al.; A hybrid configuration interaction treatment based on seniority number and excitation schemes; American Institute Of Physics; Journal Of Chemical Physics; 141; 24; 12-2014; 244118-244118
dc.identifier.issn
0021-9606
dc.identifier.uri
http://hdl.handle.net/11336/7462
dc.description.abstract
We present a configuration interaction method in which the Hamiltonian of an N-electron system is projected on Slater determinants selected according to the seniority-number criterion along with the traditional excitation-based procedure. This proposed method is especially useful to describe systems which exhibit dynamic (weak) correlation at determined geometric arrangements (where the excitation-based procedure is more suitable) but show static (strong) correlation at other arrangements (where the seniority-number technique is preferred). The hybrid method amends the shortcomings of both individual determinant selection procedures, yielding correct shapes of potential energy curves with results closer to those provided by the full configuration interaction method.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
American Institute Of Physics
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Configuration Interaction
dc.subject
Seniority
dc.subject.classification
Física Atómica, Molecular y Química
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Ciencias Físicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
A hybrid configuration interaction treatment based on seniority number and excitation schemes
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2016-04-11T20:14:56Z
dc.journal.volume
141
dc.journal.number
24
dc.journal.pagination
244118-244118
dc.journal.pais
Estados Unidos
dc.journal.ciudad
Nueva York
dc.description.fil
Fil: Alcoba, Diego Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires; Argentina
dc.description.fil
Fil: Torre, Alicia. Universidad del Pais Vasco; España
dc.description.fil
Fil: Lain, Luis. Universidad del Pais Vasco; España
dc.description.fil
Fil: Oña, Ofelia Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
dc.description.fil
Fil: Capuzzi, Pablo. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires; Argentina
dc.description.fil
Fil: Van Raemdonck, Mario. University of Ghent; Bélgica
dc.description.fil
Fil: Bultinck, Patrick. University of Ghent; Bélgica
dc.description.fil
Fil: Van Neck, Dimitri. University Of Ghent; Bélgica
dc.journal.title
Journal Of Chemical Physics
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://scitation.aip.org/content/aip/journal/jcp/141/24/10.1063/1.4904755
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1063/1.4904755
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