Performance of Shannon-entropy compacted N-electron wave functions for configuration interaction methods

Autores
Alcoba, Diego Ricardo; Torre, Alicia; Lain, Luis; Massaccesi, Gustavo Ernesto; Oña, Ofelia Beatriz; Ayers, P. W.; Van Raemdonck, M.; Bultinck, P.; Van Neck, D.
Año de publicación
2016
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The coefficients of full configuration interaction wave functions (FCI) for N-electron systems expanded in N-electron Slater determinants depend on the orthonormal one-particle basis chosen although the total energy remains invariant. Some bases result in more compact wave functions, i.e. result in fewer determinants with significant expansion coefficients. In this work, the Shannon entropy, as a measure of information content, is evaluated for such wave functions to examine whether there is a relationship between the FCI Shannon entropy of a given basis and the performance of that basis in truncated CI approaches. The results obtained for a set of randomly picked bases are compared to those obtained using the traditional canonical molecular orbitals, natural orbitals, seniority minimising orbitals and a basis that derives from direct minimisation of the Shannon entropy. FCI calculations for selected atomic and molecular systems clearly reflect the influence of the chosen basis. However, it is found that there is no direct relationship between the entropy computed for each basis and truncated CI energies.
Fil: Alcoba, Diego Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Torre, Alicia. Universidad de Buenos Aires; Argentina. Universidad de Buenos Aires; Argentina
Fil: Lain, Luis. Universidad del País Vasco; España. Universidad del País Vasco; España
Fil: Massaccesi, Gustavo Ernesto. Universidad del País Vasco; España. Universidad del País Vasco; España
Fil: Oña, Ofelia Beatriz. Universidad de Buenos Aires; Argentina. Universidad de Buenos Aires; Argentina
Fil: Ayers, P. W.. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Van Raemdonck, M.. Mcmaster University; Canadá. Mcmaster University; Canadá
Fil: Bultinck, P.. University of Ghent; Bélgica. University of Ghent; Bélgica
Fil: Van Neck, D.. University of Ghent; Bélgica. University of Ghent; Bélgica
Materia
CONFIGURATION INTERACTION
DOCI
ENTROPY
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:11336/48306
Acceder
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network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Performance of Shannon-entropy compacted N-electron wave functions for configuration interaction methodsAlcoba, Diego RicardoTorre, AliciaLain, LuisMassaccesi, Gustavo ErnestoOña, Ofelia BeatrizAyers, P. W.Van Raemdonck, M.Bultinck, P.Van Neck, D.CONFIGURATION INTERACTIONDOCIENTROPYSENIORITYhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1https://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The coefficients of full configuration interaction wave functions (FCI) for N-electron systems expanded in N-electron Slater determinants depend on the orthonormal one-particle basis chosen although the total energy remains invariant. Some bases result in more compact wave functions, i.e. result in fewer determinants with significant expansion coefficients. In this work, the Shannon entropy, as a measure of information content, is evaluated for such wave functions to examine whether there is a relationship between the FCI Shannon entropy of a given basis and the performance of that basis in truncated CI approaches. The results obtained for a set of randomly picked bases are compared to those obtained using the traditional canonical molecular orbitals, natural orbitals, seniority minimising orbitals and a basis that derives from direct minimisation of the Shannon entropy. FCI calculations for selected atomic and molecular systems clearly reflect the influence of the chosen basis. However, it is found that there is no direct relationship between the entropy computed for each basis and truncated CI energies.Fil: Alcoba, Diego Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Torre, Alicia. Universidad de Buenos Aires; Argentina. Universidad de Buenos Aires; ArgentinaFil: Lain, Luis. Universidad del País Vasco; España. Universidad del País Vasco; EspañaFil: Massaccesi, Gustavo Ernesto. Universidad del País Vasco; España. Universidad del País Vasco; EspañaFil: Oña, Ofelia Beatriz. Universidad de Buenos Aires; Argentina. Universidad de Buenos Aires; ArgentinaFil: Ayers, P. W.. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Van Raemdonck, M.. Mcmaster University; Canadá. Mcmaster University; CanadáFil: Bultinck, P.. University of Ghent; Bélgica. University of Ghent; BélgicaFil: Van Neck, D.. University of Ghent; Bélgica. University of Ghent; BélgicaSpringer2016-06info: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/11336/48306Alcoba, Diego Ricardo; Torre, Alicia; Lain, Luis; Massaccesi, Gustavo Ernesto; Oña, Ofelia Beatriz; et al.; Performance of Shannon-entropy compacted N-electron wave functions for configuration interaction methods; Springer; Theoretical Chemistry Accounts; 135; 6; 6-2016; 153-1531432-881XCONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1007/s00214-016-1905-xinfo:eu-repo/semantics/altIdentifier/url/https://link.springer.com/article/10.1007/s00214-016-1905-xinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:07:17Zoai:ri.conicet.gov.ar:11336/48306instacron: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 10:07:18.201CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Performance of Shannon-entropy compacted N-electron wave functions for configuration interaction methods
title Performance of Shannon-entropy compacted N-electron wave functions for configuration interaction methods
spellingShingle Performance of Shannon-entropy compacted N-electron wave functions for configuration interaction methods
Alcoba, Diego Ricardo
CONFIGURATION INTERACTION
DOCI
ENTROPY
SENIORITY
title_short Performance of Shannon-entropy compacted N-electron wave functions for configuration interaction methods
title_full Performance of Shannon-entropy compacted N-electron wave functions for configuration interaction methods
title_fullStr Performance of Shannon-entropy compacted N-electron wave functions for configuration interaction methods
title_full_unstemmed Performance of Shannon-entropy compacted N-electron wave functions for configuration interaction methods
title_sort Performance of Shannon-entropy compacted N-electron wave functions for configuration interaction methods
dc.creator.none.fl_str_mv Alcoba, Diego Ricardo
Torre, Alicia
Lain, Luis
Massaccesi, Gustavo Ernesto
Oña, Ofelia Beatriz
Ayers, P. W.
Van Raemdonck, M.
Bultinck, P.
Van Neck, D.
author Alcoba, Diego Ricardo
author_facet Alcoba, Diego Ricardo
Torre, Alicia
Lain, Luis
Massaccesi, Gustavo Ernesto
Oña, Ofelia Beatriz
Ayers, P. W.
Van Raemdonck, M.
Bultinck, P.
Van Neck, D.
author_role author
author2 Torre, Alicia
Lain, Luis
Massaccesi, Gustavo Ernesto
Oña, Ofelia Beatriz
Ayers, P. W.
Van Raemdonck, M.
Bultinck, P.
Van Neck, D.
author2_role author
author
author
author
author
author
author
author
dc.subject.none.fl_str_mv CONFIGURATION INTERACTION
DOCI
ENTROPY
SENIORITY
topic CONFIGURATION INTERACTION
DOCI
ENTROPY
SENIORITY
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The coefficients of full configuration interaction wave functions (FCI) for N-electron systems expanded in N-electron Slater determinants depend on the orthonormal one-particle basis chosen although the total energy remains invariant. Some bases result in more compact wave functions, i.e. result in fewer determinants with significant expansion coefficients. In this work, the Shannon entropy, as a measure of information content, is evaluated for such wave functions to examine whether there is a relationship between the FCI Shannon entropy of a given basis and the performance of that basis in truncated CI approaches. The results obtained for a set of randomly picked bases are compared to those obtained using the traditional canonical molecular orbitals, natural orbitals, seniority minimising orbitals and a basis that derives from direct minimisation of the Shannon entropy. FCI calculations for selected atomic and molecular systems clearly reflect the influence of the chosen basis. However, it is found that there is no direct relationship between the entropy computed for each basis and truncated CI energies.
Fil: Alcoba, Diego Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Torre, Alicia. Universidad de Buenos Aires; Argentina. Universidad de Buenos Aires; Argentina
Fil: Lain, Luis. Universidad del País Vasco; España. Universidad del País Vasco; España
Fil: Massaccesi, Gustavo Ernesto. Universidad del País Vasco; España. Universidad del País Vasco; España
Fil: Oña, Ofelia Beatriz. Universidad de Buenos Aires; Argentina. Universidad de Buenos Aires; Argentina
Fil: Ayers, P. W.. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Van Raemdonck, M.. Mcmaster University; Canadá. Mcmaster University; Canadá
Fil: Bultinck, P.. University of Ghent; Bélgica. University of Ghent; Bélgica
Fil: Van Neck, D.. University of Ghent; Bélgica. University of Ghent; Bélgica
description The coefficients of full configuration interaction wave functions (FCI) for N-electron systems expanded in N-electron Slater determinants depend on the orthonormal one-particle basis chosen although the total energy remains invariant. Some bases result in more compact wave functions, i.e. result in fewer determinants with significant expansion coefficients. In this work, the Shannon entropy, as a measure of information content, is evaluated for such wave functions to examine whether there is a relationship between the FCI Shannon entropy of a given basis and the performance of that basis in truncated CI approaches. The results obtained for a set of randomly picked bases are compared to those obtained using the traditional canonical molecular orbitals, natural orbitals, seniority minimising orbitals and a basis that derives from direct minimisation of the Shannon entropy. FCI calculations for selected atomic and molecular systems clearly reflect the influence of the chosen basis. However, it is found that there is no direct relationship between the entropy computed for each basis and truncated CI energies.
publishDate 2016
dc.date.none.fl_str_mv 2016-06
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/11336/48306
Alcoba, Diego Ricardo; Torre, Alicia; Lain, Luis; Massaccesi, Gustavo Ernesto; Oña, Ofelia Beatriz; et al.; Performance of Shannon-entropy compacted N-electron wave functions for configuration interaction methods; Springer; Theoretical Chemistry Accounts; 135; 6; 6-2016; 153-153
1432-881X
CONICET Digital
CONICET
url http://hdl.handle.net/11336/48306
identifier_str_mv Alcoba, Diego Ricardo; Torre, Alicia; Lain, Luis; Massaccesi, Gustavo Ernesto; Oña, Ofelia Beatriz; et al.; Performance of Shannon-entropy compacted N-electron wave functions for configuration interaction methods; Springer; Theoretical Chemistry Accounts; 135; 6; 6-2016; 153-153
1432-881X
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1007/s00214-016-1905-x
info:eu-repo/semantics/altIdentifier/url/https://link.springer.com/article/10.1007/s00214-016-1905-x
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 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 13.069144

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