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 Ernesto
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 compactnesses 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.
Fil: Lain, Luis. Universidad del País Vasco; España
Fil: Torre, Alicia. Universidad del País Vasco; España
Fil: Alcoba, Diego Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina
Fil: Oña, Ofelia Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Fil: Massaccesi, Gustavo Ernesto. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina
Materia
Compactness of Wave Functions
Seniority Number
Shannon Entropy Indices
Optimization of Molecular Orbital Basis Sets
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:11336/46475
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/46475
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repository_id_str 3498
network_name_str CONICET Digital (CONICET)
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 ErnestoCompactness of Wave FunctionsSeniority NumberShannon Entropy IndicesOptimization of Molecular Orbital Basis Setshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1This 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 compactnesses 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.Fil: Lain, Luis. Universidad del País Vasco; EspañaFil: Torre, Alicia. Universidad del País Vasco; EspañaFil: Alcoba, Diego Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; ArgentinaFil: Oña, Ofelia Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; ArgentinaFil: Massaccesi, Gustavo Ernesto. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; ArgentinaSpringer2015-07info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/46475Lain, Luis; Torre, Alicia; Alcoba, Diego Ricardo; Oña, Ofelia Beatriz; Massaccesi, Gustavo Ernesto; A study of the compactness of wave functions based on Shannon entropy indices: a seniority number approach; Springer; Theoretical Chemistry Accounts; 134; 7; 7-2015; 85-851432-881X1432-2234CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://link.springer.com/article/10.1007/s00214-015-1688-5info:eu-repo/semantics/altIdentifier/doi/10.1007/s00214-015-1688-5info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:44:41Zoai:ri.conicet.gov.ar:11336/46475instacron: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 09:44:41.394CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
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
Compactness of Wave Functions
Seniority Number
Shannon Entropy Indices
Optimization of Molecular Orbital Basis Sets
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 Ernesto
author Lain, Luis
author_facet Lain, Luis
Torre, Alicia
Alcoba, Diego Ricardo
Oña, Ofelia Beatriz
Massaccesi, Gustavo Ernesto
author_role author
author2 Torre, Alicia
Alcoba, Diego Ricardo
Oña, Ofelia Beatriz
Massaccesi, Gustavo Ernesto
author2_role author
author
author
author
dc.subject.none.fl_str_mv Compactness of Wave Functions
Seniority Number
Shannon Entropy Indices
Optimization of Molecular Orbital Basis Sets
topic Compactness of Wave Functions
Seniority Number
Shannon Entropy Indices
Optimization of Molecular Orbital Basis Sets
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
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 compactnesses 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.
Fil: Lain, Luis. Universidad del País Vasco; España
Fil: Torre, Alicia. Universidad del País Vasco; España
Fil: Alcoba, Diego Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina
Fil: Oña, Ofelia Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Fil: Massaccesi, Gustavo Ernesto. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina
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 compactnesses 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
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/11336/46475
Lain, Luis; Torre, Alicia; Alcoba, Diego Ricardo; Oña, Ofelia Beatriz; Massaccesi, Gustavo Ernesto; A study of the compactness of wave functions based on Shannon entropy indices: a seniority number approach; Springer; Theoretical Chemistry Accounts; 134; 7; 7-2015; 85-85
1432-881X
1432-2234
CONICET Digital
CONICET
url http://hdl.handle.net/11336/46475
identifier_str_mv Lain, Luis; Torre, Alicia; Alcoba, Diego Ricardo; Oña, Ofelia Beatriz; Massaccesi, Gustavo Ernesto; A study of the compactness of wave functions based on Shannon entropy indices: a seniority number approach; Springer; Theoretical Chemistry Accounts; 134; 7; 7-2015; 85-85
1432-881X
1432-2234
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://link.springer.com/article/10.1007/s00214-015-1688-5
info:eu-repo/semantics/altIdentifier/doi/10.1007/s00214-015-1688-5
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
dc.publisher.none.fl_str_mv Springer
publisher.none.fl_str_mv Springer
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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