Unrestricted treatment for the direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions

Autores
Alcoba, Diego Ricardo; Torre, Alicia; Lain, Luis; Massaccesi, Gustavo Ernesto; Oña, Ofelia Beatriz; Ríos, Elías Daniel
Año de publicación
2019
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
This work extends to the unrestricted orbital approach the procedure described in our previous report [Alcoba et al., J. Chem. Phys. 148, 024105 (2018)] for determining variationally the two-electron reduced density matrix arising from doubly occupied-configuration-interaction wave functions by imposing two- and three-index N-representability conditions. An analysis of the numerical results obtained in selected systems, from both restricted and unrestricted treatments, allows one to assess the performance of these methodologies as well as to show the influence of the P, Q, G, T1, and T2 positivity conditions. We highlight the satisfactory results obtained within the unrestricted scheme.
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. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina
Fil: Torre, Alicia. Universidad del País Vasco; España
Fil: Lain, Luis. Universidad del País Vasco; España
Fil: Massaccesi, Gustavo Ernesto. Universidad de Buenos Aires. Ciclo Basico Comun. Departamento de Física, Química y Matemática; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; 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: Ríos, Elías Daniel. 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
Materia
DENSITY-MATRIX
VARIATIONAL METHODS
SPIN CONTAMINATION
CONFIGURATION INTERACTION
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:11336/123374
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Unrestricted treatment for the direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functionsAlcoba, Diego RicardoTorre, AliciaLain, LuisMassaccesi, Gustavo ErnestoOña, Ofelia BeatrizRíos, Elías DanielDENSITY-MATRIXVARIATIONAL METHODSSPIN CONTAMINATIONCONFIGURATION INTERACTIONhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1This work extends to the unrestricted orbital approach the procedure described in our previous report [Alcoba et al., J. Chem. Phys. 148, 024105 (2018)] for determining variationally the two-electron reduced density matrix arising from doubly occupied-configuration-interaction wave functions by imposing two- and three-index N-representability conditions. An analysis of the numerical results obtained in selected systems, from both restricted and unrestricted treatments, allows one to assess the performance of these methodologies as well as to show the influence of the P, Q, G, T1, and T2 positivity conditions. We highlight the satisfactory results obtained within the unrestricted scheme.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. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; ArgentinaFil: Torre, Alicia. Universidad del País Vasco; EspañaFil: Lain, Luis. Universidad del País Vasco; EspañaFil: Massaccesi, Gustavo Ernesto. Universidad de Buenos Aires. Ciclo Basico Comun. Departamento de Física, Química y Matemática; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; 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: Ríos, Elías Daniel. 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; ArgentinaAmerican Institute of Physics2019-04-23info: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/11336/123374Alcoba, Diego Ricardo; Torre, Alicia; Lain, Luis; Massaccesi, Gustavo Ernesto; Oña, Ofelia Beatriz; et al.; Unrestricted treatment for the direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions; American Institute of Physics; Journal of Chemical Physics; 150; 164106; 23-4-2019; 1-100021-9606CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1063/1.5092182info:eu-repo/semantics/altIdentifier/url/https://aip.scitation.org/doi/10.1063/1.5092182info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T14:43:03Zoai:ri.conicet.gov.ar:11336/123374instacron: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:34982025-10-15 14:43:03.43CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Unrestricted treatment for the direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions
title Unrestricted treatment for the direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions
spellingShingle Unrestricted treatment for the direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions
Alcoba, Diego Ricardo
DENSITY-MATRIX
VARIATIONAL METHODS
SPIN CONTAMINATION
CONFIGURATION INTERACTION
title_short Unrestricted treatment for the direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions
title_full Unrestricted treatment for the direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions
title_fullStr Unrestricted treatment for the direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions
title_full_unstemmed Unrestricted treatment for the direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions
title_sort Unrestricted treatment for the direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions
dc.creator.none.fl_str_mv Alcoba, Diego Ricardo
Torre, Alicia
Lain, Luis
Massaccesi, Gustavo Ernesto
Oña, Ofelia Beatriz
Ríos, Elías Daniel
author Alcoba, Diego Ricardo
author_facet Alcoba, Diego Ricardo
Torre, Alicia
Lain, Luis
Massaccesi, Gustavo Ernesto
Oña, Ofelia Beatriz
Ríos, Elías Daniel
author_role author
author2 Torre, Alicia
Lain, Luis
Massaccesi, Gustavo Ernesto
Oña, Ofelia Beatriz
Ríos, Elías Daniel
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv DENSITY-MATRIX
VARIATIONAL METHODS
SPIN CONTAMINATION
CONFIGURATION INTERACTION
topic DENSITY-MATRIX
VARIATIONAL METHODS
SPIN CONTAMINATION
CONFIGURATION INTERACTION
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 extends to the unrestricted orbital approach the procedure described in our previous report [Alcoba et al., J. Chem. Phys. 148, 024105 (2018)] for determining variationally the two-electron reduced density matrix arising from doubly occupied-configuration-interaction wave functions by imposing two- and three-index N-representability conditions. An analysis of the numerical results obtained in selected systems, from both restricted and unrestricted treatments, allows one to assess the performance of these methodologies as well as to show the influence of the P, Q, G, T1, and T2 positivity conditions. We highlight the satisfactory results obtained within the unrestricted scheme.
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. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina
Fil: Torre, Alicia. Universidad del País Vasco; España
Fil: Lain, Luis. Universidad del País Vasco; España
Fil: Massaccesi, Gustavo Ernesto. Universidad de Buenos Aires. Ciclo Basico Comun. Departamento de Física, Química y Matemática; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; 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: Ríos, Elías Daniel. 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
description This work extends to the unrestricted orbital approach the procedure described in our previous report [Alcoba et al., J. Chem. Phys. 148, 024105 (2018)] for determining variationally the two-electron reduced density matrix arising from doubly occupied-configuration-interaction wave functions by imposing two- and three-index N-representability conditions. An analysis of the numerical results obtained in selected systems, from both restricted and unrestricted treatments, allows one to assess the performance of these methodologies as well as to show the influence of the P, Q, G, T1, and T2 positivity conditions. We highlight the satisfactory results obtained within the unrestricted scheme.
publishDate 2019
dc.date.none.fl_str_mv 2019-04-23
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/11336/123374
Alcoba, Diego Ricardo; Torre, Alicia; Lain, Luis; Massaccesi, Gustavo Ernesto; Oña, Ofelia Beatriz; et al.; Unrestricted treatment for the direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions; American Institute of Physics; Journal of Chemical Physics; 150; 164106; 23-4-2019; 1-10
0021-9606
CONICET Digital
CONICET
url http://hdl.handle.net/11336/123374
identifier_str_mv Alcoba, Diego Ricardo; Torre, Alicia; Lain, Luis; Massaccesi, Gustavo Ernesto; Oña, Ofelia Beatriz; et al.; Unrestricted treatment for the direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions; American Institute of Physics; Journal of Chemical Physics; 150; 164106; 23-4-2019; 1-10
0021-9606
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1063/1.5092182
info:eu-repo/semantics/altIdentifier/url/https://aip.scitation.org/doi/10.1063/1.5092182
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
_version_ 1846082934467985408
score 13.094254

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