Direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions: The influence of three-index N-representab...

Autores
Alcoba, Diego Ricardo; Torre, Alicia; Lain, Luis; Massaccesi, Gustavo Ernesto; Oña, Ofelia Beatriz; Honoré, Eduardo Misael; Poelmans, Ward; Van Neck, Dimitri; Bultinck, Patrick; De Baerdemacker, Stijn
Año de publicación
2018
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
This work proposes the variational determination of two-electron reduced density matrices corresponding to the ground state of N-electron systems within the doubly occupied-configuration-interaction methodology. The P, Q, and G two-index N-representability conditions have been extended to the T1 and T2 (T2′) three-index ones and the resulting optimization problem has been addressed using a standard semidefinite program. We report results obtained from the doubly occupied-configuration-interaction method, from the two-index constraint variational procedure and from the two- and three-index constraint variational treatment. The discussion of these results along with a study of the computational cost demanded shows the usefulness of our proposal.
Facultad de Ciencias Exactas
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
Materia
Ciencias Exactas
Física
Química
density-matrix
Variational methods
configuration interaction
DOCI
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:10915/104561
Acceder
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oai_identifier_str oai:sedici.unlp.edu.ar:10915/104561
network_acronym_str SEDICI
repository_id_str 1329
network_name_str SEDICI (UNLP)
spelling Direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions: The influence of three-index N-representability conditionsAlcoba, Diego RicardoTorre, AliciaLain, LuisMassaccesi, Gustavo ErnestoOña, Ofelia BeatrizHonoré, Eduardo MisaelPoelmans, WardVan Neck, DimitriBultinck, PatrickDe Baerdemacker, StijnCiencias ExactasFísicaQuímicadensity-matrixVariational methodsconfiguration interactionDOCIThis work proposes the variational determination of two-electron reduced density matrices corresponding to the ground state of N-electron systems within the doubly occupied-configuration-interaction methodology. The P, Q, and G two-index N-representability conditions have been extended to the T1 and T2 (T2′) three-index ones and the resulting optimization problem has been addressed using a standard semidefinite program. We report results obtained from the doubly occupied-configuration-interaction method, from the two-index constraint variational procedure and from the two- and three-index constraint variational treatment. The discussion of these results along with a study of the computational cost demanded shows the usefulness of our proposal.Facultad de Ciencias ExactasInstituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas2018info: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/10915/104561enginfo:eu-repo/semantics/altIdentifier/url/http://hdl.handle.net/11336/96762info:eu-repo/semantics/altIdentifier/url/https://aip.scitation.org/doi/10.1063/1.5008811info:eu-repo/semantics/altIdentifier/issn/0021-9606info:eu-repo/semantics/altIdentifier/doi/10.1063/1.5008811info:eu-repo/semantics/altIdentifier/hdl/11336/96762info: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:UNLP2025-09-29T11:22:47Zoai:sedici.unlp.edu.ar:10915/104561Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-09-29 11:22:48.2SEDICI (UNLP) - Universidad Nacional de La Platafalse
dc.title.none.fl_str_mv Direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions: The influence of three-index N-representability conditions
title Direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions: The influence of three-index N-representability conditions
spellingShingle Direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions: The influence of three-index N-representability conditions
Alcoba, Diego Ricardo
Ciencias Exactas
Física
Química
density-matrix
Variational methods
configuration interaction
DOCI
title_short Direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions: The influence of three-index N-representability conditions
title_full Direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions: The influence of three-index N-representability conditions
title_fullStr Direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions: The influence of three-index N-representability conditions
title_full_unstemmed Direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions: The influence of three-index N-representability conditions
title_sort Direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions: The influence of three-index N-representability conditions
dc.creator.none.fl_str_mv Alcoba, Diego Ricardo
Torre, Alicia
Lain, Luis
Massaccesi, Gustavo Ernesto
Oña, Ofelia Beatriz
Honoré, Eduardo Misael
Poelmans, Ward
Van Neck, Dimitri
Bultinck, Patrick
De Baerdemacker, Stijn
author Alcoba, Diego Ricardo
author_facet Alcoba, Diego Ricardo
Torre, Alicia
Lain, Luis
Massaccesi, Gustavo Ernesto
Oña, Ofelia Beatriz
Honoré, Eduardo Misael
Poelmans, Ward
Van Neck, Dimitri
Bultinck, Patrick
De Baerdemacker, Stijn
author_role author
author2 Torre, Alicia
Lain, Luis
Massaccesi, Gustavo Ernesto
Oña, Ofelia Beatriz
Honoré, Eduardo Misael
Poelmans, Ward
Van Neck, Dimitri
Bultinck, Patrick
De Baerdemacker, Stijn
author2_role author
author
author
author
author
author
author
author
author
dc.subject.none.fl_str_mv Ciencias Exactas
Física
Química
density-matrix
Variational methods
configuration interaction
DOCI
topic Ciencias Exactas
Física
Química
density-matrix
Variational methods
configuration interaction
DOCI
dc.description.none.fl_txt_mv This work proposes the variational determination of two-electron reduced density matrices corresponding to the ground state of N-electron systems within the doubly occupied-configuration-interaction methodology. The P, Q, and G two-index N-representability conditions have been extended to the T1 and T2 (T2′) three-index ones and the resulting optimization problem has been addressed using a standard semidefinite program. We report results obtained from the doubly occupied-configuration-interaction method, from the two-index constraint variational procedure and from the two- and three-index constraint variational treatment. The discussion of these results along with a study of the computational cost demanded shows the usefulness of our proposal.
Facultad de Ciencias Exactas
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
description This work proposes the variational determination of two-electron reduced density matrices corresponding to the ground state of N-electron systems within the doubly occupied-configuration-interaction methodology. The P, Q, and G two-index N-representability conditions have been extended to the T1 and T2 (T2′) three-index ones and the resulting optimization problem has been addressed using a standard semidefinite program. We report results obtained from the doubly occupied-configuration-interaction method, from the two-index constraint variational procedure and from the two- and three-index constraint variational treatment. The discussion of these results along with a study of the computational cost demanded shows the usefulness of our proposal.
publishDate 2018
dc.date.none.fl_str_mv 2018
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/10915/104561
url http://sedici.unlp.edu.ar/handle/10915/104561
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/11336/96762
info:eu-repo/semantics/altIdentifier/url/https://aip.scitation.org/doi/10.1063/1.5008811
info:eu-repo/semantics/altIdentifier/issn/0021-9606
info:eu-repo/semantics/altIdentifier/doi/10.1063/1.5008811
info:eu-repo/semantics/altIdentifier/hdl/11336/96762
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
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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