A study of the compactness of wave functions based on Shannon entropy indices : A seniority number approach

Autores
Lain, Luis; Torre, Alicia; Alcoba, Diego Ricardo; Oña, Ofelia Beatriz; Massaccesi, Gustavo E.
Año de publicación
2015
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
This work reports the formulation of Shannon entropy indices in terms of seniority numbers of the Slater determinants expanding an N-electron wave function. Numerical determinations of those indices prove that they provide a suitable quantitative procedure to evaluate compactness of wave functions and to describe their configurational structures. An analysis of the results, calculated for full configuration interaction wave functions in selected atomic and molecular systems, allows one to compare and to discuss the behavior of several types of molecular orbital basis sets in order to achieve more compact wave function expansions, and to study their multiconfigurational character.
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
Materia
Ciencias Exactas
Física
Compactness of wave functions
Seniority number
Optimization of molecular orbital basis sets
Shannon entropy indices
Nivel de accesibilidad
acceso abierto
Condiciones de uso
http://creativecommons.org/licenses/by/4.0/
Repositorio
SEDICI (UNLP)
Institución
Universidad Nacional de La Plata
OAI Identificador
oai:sedici.unlp.edu.ar:10915/133140
Acceder
id SEDICI_9329149f49a8600d68f70a27d3369f75
oai_identifier_str oai:sedici.unlp.edu.ar:10915/133140
network_acronym_str SEDICI
repository_id_str 1329
network_name_str SEDICI (UNLP)
spelling A study of the compactness of wave functions based on Shannon entropy indices : A seniority number approachLain, LuisTorre, AliciaAlcoba, Diego RicardoOña, Ofelia BeatrizMassaccesi, Gustavo E.Ciencias ExactasFísicaCompactness of wave functionsSeniority numberOptimization of molecular orbital basis setsShannon entropy indicesThis work reports the formulation of Shannon entropy indices in terms of seniority numbers of the Slater determinants expanding an N-electron wave function. Numerical determinations of those indices prove that they provide a suitable quantitative procedure to evaluate compactness of wave functions and to describe their configurational structures. An analysis of the results, calculated for full configuration interaction wave functions in selected atomic and molecular systems, allows one to compare and to discuss the behavior of several types of molecular orbital basis sets in order to achieve more compact wave function expansions, and to study their multiconfigurational character.Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas2015-07-04info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfhttp://sedici.unlp.edu.ar/handle/10915/133140enginfo:eu-repo/semantics/altIdentifier/issn/1432-881Xinfo:eu-repo/semantics/altIdentifier/issn/1432-2234info:eu-repo/semantics/altIdentifier/doi/10.1007/s00214-015-1688-5info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by/4.0/Creative Commons Attribution 4.0 International (CC BY 4.0)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-09-29T11:31:43Zoai:sedici.unlp.edu.ar:10915/133140Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-09-29 11:31:43.537SEDICI (UNLP) - Universidad Nacional de La Platafalse
dc.title.none.fl_str_mv A study of the compactness of wave functions based on Shannon entropy indices : A seniority number approach
title A study of the compactness of wave functions based on Shannon entropy indices : A seniority number approach
spellingShingle A study of the compactness of wave functions based on Shannon entropy indices : A seniority number approach
Lain, Luis
Ciencias Exactas
Física
Compactness of wave functions
Seniority number
Optimization of molecular orbital basis sets
Shannon entropy indices
title_short A study of the compactness of wave functions based on Shannon entropy indices : A seniority number approach
title_full A study of the compactness of wave functions based on Shannon entropy indices : A seniority number approach
title_fullStr A study of the compactness of wave functions based on Shannon entropy indices : A seniority number approach
title_full_unstemmed A study of the compactness of wave functions based on Shannon entropy indices : A seniority number approach
title_sort A study of the compactness of wave functions based on Shannon entropy indices : A seniority number approach
dc.creator.none.fl_str_mv Lain, Luis
Torre, Alicia
Alcoba, Diego Ricardo
Oña, Ofelia Beatriz
Massaccesi, Gustavo E.
author Lain, Luis
author_facet Lain, Luis
Torre, Alicia
Alcoba, Diego Ricardo
Oña, Ofelia Beatriz
Massaccesi, Gustavo E.
author_role author
author2 Torre, Alicia
Alcoba, Diego Ricardo
Oña, Ofelia Beatriz
Massaccesi, Gustavo E.
author2_role author
author
author
author
dc.subject.none.fl_str_mv Ciencias Exactas
Física
Compactness of wave functions
Seniority number
Optimization of molecular orbital basis sets
Shannon entropy indices
topic Ciencias Exactas
Física
Compactness of wave functions
Seniority number
Optimization of molecular orbital basis sets
Shannon entropy indices
dc.description.none.fl_txt_mv This work reports the formulation of Shannon entropy indices in terms of seniority numbers of the Slater determinants expanding an N-electron wave function. Numerical determinations of those indices prove that they provide a suitable quantitative procedure to evaluate compactness of wave functions and to describe their configurational structures. An analysis of the results, calculated for full configuration interaction wave functions in selected atomic and molecular systems, allows one to compare and to discuss the behavior of several types of molecular orbital basis sets in order to achieve more compact wave function expansions, and to study their multiconfigurational character.
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
description This work reports the formulation of Shannon entropy indices in terms of seniority numbers of the Slater determinants expanding an N-electron wave function. Numerical determinations of those indices prove that they provide a suitable quantitative procedure to evaluate compactness of wave functions and to describe their configurational structures. An analysis of the results, calculated for full configuration interaction wave functions in selected atomic and molecular systems, allows one to compare and to discuss the behavior of several types of molecular orbital basis sets in order to achieve more compact wave function expansions, and to study their multiconfigurational character.
publishDate 2015
dc.date.none.fl_str_mv 2015-07-04
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/10915/133140
url http://sedici.unlp.edu.ar/handle/10915/133140
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/issn/1432-881X
info:eu-repo/semantics/altIdentifier/issn/1432-2234
info:eu-repo/semantics/altIdentifier/doi/10.1007/s00214-015-1688-5
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by/4.0/
Creative Commons Attribution 4.0 International (CC BY 4.0)
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by/4.0/
Creative Commons Attribution 4.0 International (CC BY 4.0)
dc.format.none.fl_str_mv application/pdf
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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