A hybrid configuration interaction treatment based on seniority number and excitation schemes

Autores
Alcoba, Diego Ricardo; Torre, Alicia; Lain, Luis; Oña, Ofelia Beatriz; Capuzzi, Pablo; Van Raemdonck, Mario; Bultinck, Patrick; Van Neck, Dimitri
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
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.
Fil: Alcoba, Diego Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires; Argentina
Fil: Torre, Alicia. Universidad del Pais Vasco; España
Fil: Lain, Luis. Universidad del Pais Vasco; España
Fil: Oña, Ofelia Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Fil: Capuzzi, Pablo. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires; Argentina
Fil: Van Raemdonck, Mario. University of Ghent; Bélgica
Fil: Bultinck, Patrick. University of Ghent; Bélgica
Fil: Van Neck, Dimitri. University Of Ghent; Bélgica
Materia
configuration interaction
seniority
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/7462
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/7462
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling A hybrid configuration interaction treatment based on seniority number and excitation schemesAlcoba, Diego RicardoTorre, AliciaLain, LuisOña, Ofelia BeatrizCapuzzi, PabloVan Raemdonck, MarioBultinck, PatrickVan Neck, Dimitriconfiguration interactionseniorityhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1We 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.Fil: Alcoba, Diego Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires; ArgentinaFil: Torre, Alicia. Universidad del Pais Vasco; EspañaFil: Lain, Luis. Universidad del Pais Vasco; EspañaFil: Oña, Ofelia Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; ArgentinaFil: Capuzzi, Pablo. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires; ArgentinaFil: Van Raemdonck, Mario. University of Ghent; BélgicaFil: Bultinck, Patrick. University of Ghent; BélgicaFil: Van Neck, Dimitri. University Of Ghent; BélgicaAmerican Institute Of Physics2014-12info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/7462Alcoba, 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; 244118-2441180021-9606enginfo:eu-repo/semantics/altIdentifier/url/http://scitation.aip.org/content/aip/journal/jcp/141/24/10.1063/1.4904755info:eu-repo/semantics/altIdentifier/doi/10.1063/1.4904755info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:20:20Zoai:ri.conicet.gov.ar:11336/7462instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-29 10:20:21.092CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv A hybrid configuration interaction treatment based on seniority number and excitation schemes
title A hybrid configuration interaction treatment based on seniority number and excitation schemes
spellingShingle A hybrid configuration interaction treatment based on seniority number and excitation schemes
Alcoba, Diego Ricardo
configuration interaction
seniority
title_short A hybrid configuration interaction treatment based on seniority number and excitation schemes
title_full A hybrid configuration interaction treatment based on seniority number and excitation schemes
title_fullStr A hybrid configuration interaction treatment based on seniority number and excitation schemes
title_full_unstemmed A hybrid configuration interaction treatment based on seniority number and excitation schemes
title_sort A hybrid configuration interaction treatment based on seniority number and excitation schemes
dc.creator.none.fl_str_mv Alcoba, Diego Ricardo
Torre, Alicia
Lain, Luis
Oña, Ofelia Beatriz
Capuzzi, Pablo
Van Raemdonck, Mario
Bultinck, Patrick
Van Neck, Dimitri
author Alcoba, Diego Ricardo
author_facet Alcoba, Diego Ricardo
Torre, Alicia
Lain, Luis
Oña, Ofelia Beatriz
Capuzzi, Pablo
Van Raemdonck, Mario
Bultinck, Patrick
Van Neck, Dimitri
author_role author
author2 Torre, Alicia
Lain, Luis
Oña, Ofelia Beatriz
Capuzzi, Pablo
Van Raemdonck, Mario
Bultinck, Patrick
Van Neck, Dimitri
author2_role author
author
author
author
author
author
author
dc.subject.none.fl_str_mv configuration interaction
seniority
topic configuration interaction
seniority
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv 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.
Fil: Alcoba, Diego Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires; Argentina
Fil: Torre, Alicia. Universidad del Pais Vasco; España
Fil: Lain, Luis. Universidad del Pais Vasco; España
Fil: Oña, Ofelia Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Fil: Capuzzi, Pablo. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires; Argentina
Fil: Van Raemdonck, Mario. University of Ghent; Bélgica
Fil: Bultinck, Patrick. University of Ghent; Bélgica
Fil: Van Neck, Dimitri. University Of Ghent; Bélgica
description 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.
publishDate 2014
dc.date.none.fl_str_mv 2014-12
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/7462
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
0021-9606
url http://hdl.handle.net/11336/7462
identifier_str_mv 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
0021-9606
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://scitation.aip.org/content/aip/journal/jcp/141/24/10.1063/1.4904755
info:eu-repo/semantics/altIdentifier/doi/10.1063/1.4904755
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv American Institute Of Physics
publisher.none.fl_str_mv American Institute Of Physics
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 13.070432

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