Variational reduced density matrix method in the doubly occupied configuration interaction space using three-particle N-representability conditions

Autores
Alcoba, Diego Ricardo; Capuzzi, Pablo; Rubio García, Alvaro; Dukelsky, Jorge; Massaccesi, Gustavo Ernesto; Oña, Ofelia Beatriz; Torre, Alicia; Lain, Luis
Año de publicación
2018
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Ground-state energies and two-particle reduced density matrices (2-RDMs) corresponding to N-particle systems are computed variationally within the doubly occupied configuration interaction (DOCI) space by constraining the 2-RDM to satisfy a complete set of three-particle N-representability conditions known as three-positivity conditions. These conditions are derived and implemented in the variational calculation of the 2-RDM with standard semidefinite programming algorithms. Ground state energies and 2-RDMs are computed for N2, CO, CN-, and NO+ molecules at both equilibrium and nonequilibrium geometries as well as for pairing models at different repulsive interaction strengths. The results from the full three-positivity conditions are compared with those from the exact DOCI method and with approximated 2-RDM variational ones obtained within two-positivity and two-positivity plus a subset of three-positivity conditions, as recently reported [D. R. Alcoba et al., J. Chem. Phys. 148, 024105 (2018) and A. Rubio-García et al., J. Chem. Theory Comput. 14, 4183 (2018)]. The accuracy of these numerical determinations and their low computational cost demonstrate the usefulness of the three-particle variational constraints within the DOCI framework.
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: Capuzzi, Pablo. 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: Rubio García, Alvaro. Consejo Superior de Investigaciones Científicas; España
Fil: Dukelsky, Jorge. Consejo Superior de Investigaciones Científicas; España
Fil: Massaccesi, Gustavo Ernesto. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Buenos Aires. Ciclo Básico Común; 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: Torre, Alicia. Universidad del País Vasco; España
Fil: Lain, Luis. Universidad del País Vasco; España
Materia
variational
three-particle density matrix
double occupation
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:11336/88734
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/88734
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Variational reduced density matrix method in the doubly occupied configuration interaction space using three-particle N-representability conditionsAlcoba, Diego RicardoCapuzzi, PabloRubio García, AlvaroDukelsky, JorgeMassaccesi, Gustavo ErnestoOña, Ofelia BeatrizTorre, AliciaLain, Luisvariationalthree-particle density matrixdouble occupationhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1Ground-state energies and two-particle reduced density matrices (2-RDMs) corresponding to N-particle systems are computed variationally within the doubly occupied configuration interaction (DOCI) space by constraining the 2-RDM to satisfy a complete set of three-particle N-representability conditions known as three-positivity conditions. These conditions are derived and implemented in the variational calculation of the 2-RDM with standard semidefinite programming algorithms. Ground state energies and 2-RDMs are computed for N2, CO, CN-, and NO+ molecules at both equilibrium and nonequilibrium geometries as well as for pairing models at different repulsive interaction strengths. The results from the full three-positivity conditions are compared with those from the exact DOCI method and with approximated 2-RDM variational ones obtained within two-positivity and two-positivity plus a subset of three-positivity conditions, as recently reported [D. R. Alcoba et al., J. Chem. Phys. 148, 024105 (2018) and A. Rubio-García et al., J. Chem. Theory Comput. 14, 4183 (2018)]. The accuracy of these numerical determinations and their low computational cost demonstrate the usefulness of the three-particle variational constraints within the DOCI framework.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; ArgentinaFil: Capuzzi, Pablo. 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: Rubio García, Alvaro. Consejo Superior de Investigaciones Científicas; EspañaFil: Dukelsky, Jorge. Consejo Superior de Investigaciones Científicas; EspañaFil: Massaccesi, Gustavo Ernesto. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Buenos Aires. Ciclo Básico Común; 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: Torre, Alicia. Universidad del País Vasco; EspañaFil: Lain, Luis. Universidad del País Vasco; EspañaAmerican Institute of Physics2018-11info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/88734Alcoba, Diego Ricardo; Capuzzi, Pablo; Rubio García, Alvaro; Dukelsky, Jorge; Massaccesi, Gustavo Ernesto; et al.; Variational reduced density matrix method in the doubly occupied configuration interaction space using three-particle N-representability conditions; American Institute of Physics; Journal of Chemical Physics; 149; 19; 11-2018; 194105-1941160021-9606CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1063/1.5056247info:eu-repo/semantics/altIdentifier/url/https://aip.scitation.org/doi/10.1063/1.5056247info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T15:01:34Zoai:ri.conicet.gov.ar:11336/88734instacron: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 15:01:35.15CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Variational reduced density matrix method in the doubly occupied configuration interaction space using three-particle N-representability conditions
title Variational reduced density matrix method in the doubly occupied configuration interaction space using three-particle N-representability conditions
spellingShingle Variational reduced density matrix method in the doubly occupied configuration interaction space using three-particle N-representability conditions
Alcoba, Diego Ricardo
variational
three-particle density matrix
double occupation
title_short Variational reduced density matrix method in the doubly occupied configuration interaction space using three-particle N-representability conditions
title_full Variational reduced density matrix method in the doubly occupied configuration interaction space using three-particle N-representability conditions
title_fullStr Variational reduced density matrix method in the doubly occupied configuration interaction space using three-particle N-representability conditions
title_full_unstemmed Variational reduced density matrix method in the doubly occupied configuration interaction space using three-particle N-representability conditions
title_sort Variational reduced density matrix method in the doubly occupied configuration interaction space using three-particle N-representability conditions
dc.creator.none.fl_str_mv Alcoba, Diego Ricardo
Capuzzi, Pablo
Rubio García, Alvaro
Dukelsky, Jorge
Massaccesi, Gustavo Ernesto
Oña, Ofelia Beatriz
Torre, Alicia
Lain, Luis
author Alcoba, Diego Ricardo
author_facet Alcoba, Diego Ricardo
Capuzzi, Pablo
Rubio García, Alvaro
Dukelsky, Jorge
Massaccesi, Gustavo Ernesto
Oña, Ofelia Beatriz
Torre, Alicia
Lain, Luis
author_role author
author2 Capuzzi, Pablo
Rubio García, Alvaro
Dukelsky, Jorge
Massaccesi, Gustavo Ernesto
Oña, Ofelia Beatriz
Torre, Alicia
Lain, Luis
author2_role author
author
author
author
author
author
author
dc.subject.none.fl_str_mv variational
three-particle density matrix
double occupation
topic variational
three-particle density matrix
double occupation
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Ground-state energies and two-particle reduced density matrices (2-RDMs) corresponding to N-particle systems are computed variationally within the doubly occupied configuration interaction (DOCI) space by constraining the 2-RDM to satisfy a complete set of three-particle N-representability conditions known as three-positivity conditions. These conditions are derived and implemented in the variational calculation of the 2-RDM with standard semidefinite programming algorithms. Ground state energies and 2-RDMs are computed for N2, CO, CN-, and NO+ molecules at both equilibrium and nonequilibrium geometries as well as for pairing models at different repulsive interaction strengths. The results from the full three-positivity conditions are compared with those from the exact DOCI method and with approximated 2-RDM variational ones obtained within two-positivity and two-positivity plus a subset of three-positivity conditions, as recently reported [D. R. Alcoba et al., J. Chem. Phys. 148, 024105 (2018) and A. Rubio-García et al., J. Chem. Theory Comput. 14, 4183 (2018)]. The accuracy of these numerical determinations and their low computational cost demonstrate the usefulness of the three-particle variational constraints within the DOCI framework.
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: Capuzzi, Pablo. 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: Rubio García, Alvaro. Consejo Superior de Investigaciones Científicas; España
Fil: Dukelsky, Jorge. Consejo Superior de Investigaciones Científicas; España
Fil: Massaccesi, Gustavo Ernesto. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Buenos Aires. Ciclo Básico Común; 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: Torre, Alicia. Universidad del País Vasco; España
Fil: Lain, Luis. Universidad del País Vasco; España
description Ground-state energies and two-particle reduced density matrices (2-RDMs) corresponding to N-particle systems are computed variationally within the doubly occupied configuration interaction (DOCI) space by constraining the 2-RDM to satisfy a complete set of three-particle N-representability conditions known as three-positivity conditions. These conditions are derived and implemented in the variational calculation of the 2-RDM with standard semidefinite programming algorithms. Ground state energies and 2-RDMs are computed for N2, CO, CN-, and NO+ molecules at both equilibrium and nonequilibrium geometries as well as for pairing models at different repulsive interaction strengths. The results from the full three-positivity conditions are compared with those from the exact DOCI method and with approximated 2-RDM variational ones obtained within two-positivity and two-positivity plus a subset of three-positivity conditions, as recently reported [D. R. Alcoba et al., J. Chem. Phys. 148, 024105 (2018) and A. Rubio-García et al., J. Chem. Theory Comput. 14, 4183 (2018)]. The accuracy of these numerical determinations and their low computational cost demonstrate the usefulness of the three-particle variational constraints within the DOCI framework.
publishDate 2018
dc.date.none.fl_str_mv 2018-11
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/11336/88734
Alcoba, Diego Ricardo; Capuzzi, Pablo; Rubio García, Alvaro; Dukelsky, Jorge; Massaccesi, Gustavo Ernesto; et al.; Variational reduced density matrix method in the doubly occupied configuration interaction space using three-particle N-representability conditions; American Institute of Physics; Journal of Chemical Physics; 149; 19; 11-2018; 194105-194116
0021-9606
CONICET Digital
CONICET
url http://hdl.handle.net/11336/88734
identifier_str_mv Alcoba, Diego Ricardo; Capuzzi, Pablo; Rubio García, Alvaro; Dukelsky, Jorge; Massaccesi, Gustavo Ernesto; et al.; Variational reduced density matrix method in the doubly occupied configuration interaction space using three-particle N-representability conditions; American Institute of Physics; Journal of Chemical Physics; 149; 19; 11-2018; 194105-194116
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/10.1063/1.5056247
info:eu-repo/semantics/altIdentifier/url/https://aip.scitation.org/doi/10.1063/1.5056247
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
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
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score 13.221938

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