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.
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
Materia
Física
Configuration interaction
Seniority
Nivel de accesibilidad
acceso abierto
Condiciones de uso
http://creativecommons.org/licenses/by-nc-sa/4.0/
Repositorio
SEDICI (UNLP)
Institución
Universidad Nacional de La Plata
OAI Identificador
oai:sedici.unlp.edu.ar:10915/104257
Acceder
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oai_identifier_str oai:sedici.unlp.edu.ar:10915/104257
network_acronym_str SEDICI
repository_id_str 1329
network_name_str SEDICI (UNLP)
spelling A hybrid configuration interaction treatment based on seniority number and excitation schemesAlcoba, Diego RicardoTorre, AliciaLain, LuisOña, Ofelia BeatrizCapuzzi, PabloVan Raemdonck, MarioBultinck, PatrickVan Neck, DimitriFísicaConfiguration interactionSeniorityWe 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.Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas2014-12info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdf244118-244118http://sedici.unlp.edu.ar/handle/10915/104257enginfo:eu-repo/semantics/altIdentifier/url/http://hdl.handle.net/11336/7462info:eu-repo/semantics/altIdentifier/issn/0021-9606info:eu-repo/semantics/altIdentifier/doi/10.1063/1.4904755info:eu-repo/semantics/altIdentifier/hdl/11336/7462info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-sa/4.0/Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-09-29T11:22:43Zoai:sedici.unlp.edu.ar:10915/104257Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-09-29 11:22:44.188SEDICI (UNLP) - Universidad Nacional de La Platafalse
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
Física
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 Física
Configuration interaction
Seniority
topic Física
Configuration interaction
Seniority
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.
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
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
Articulo
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://sedici.unlp.edu.ar/handle/10915/104257
url http://sedici.unlp.edu.ar/handle/10915/104257
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://hdl.handle.net/11336/7462
info:eu-repo/semantics/altIdentifier/issn/0021-9606
info:eu-repo/semantics/altIdentifier/doi/10.1063/1.4904755
info:eu-repo/semantics/altIdentifier/hdl/11336/7462
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by-nc-sa/4.0/
Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by-nc-sa/4.0/
Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
dc.format.none.fl_str_mv application/pdf
244118-244118
dc.source.none.fl_str_mv reponame:SEDICI (UNLP)
instname:Universidad Nacional de La Plata
instacron:UNLP
reponame_str SEDICI (UNLP)
collection SEDICI (UNLP)
instname_str Universidad Nacional de La Plata
instacron_str UNLP
institution UNLP
repository.name.fl_str_mv SEDICI (UNLP) - Universidad Nacional de La Plata
repository.mail.fl_str_mv alira@sedici.unlp.edu.ar
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score 13.070432

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