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

Autores
Alcoba, Diego R.; Capuzzi, Pablo; Rubio García, Alvaro; Dukelsky, Jorge; Massaccesi, Gustavo E.; 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-Garcia 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.
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
Materia
Física
Semidefinite programming
Particle
Space (mathematics)
Physics
Mathematical analysis
Pairing
Density functional theory
Configuration interaction
Ground state
Non-equilibrium thermodynamics
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:10915/125273
Acceder
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oai_identifier_str oai:sedici.unlp.edu.ar:10915/125273
network_acronym_str SEDICI
repository_id_str 1329
network_name_str SEDICI (UNLP)
spelling Variational reduced density matrix method in the doubly occupied configuration interaction space using three-particle N-representability conditionsAlcoba, Diego R.Capuzzi, PabloRubio García, AlvaroDukelsky, JorgeMassaccesi, Gustavo E.Oña, Ofelia BeatrizTorre, AliciaLain, LuisFísicaSemidefinite programmingParticleSpace (mathematics)PhysicsMathematical analysisPairingDensity functional theoryConfiguration interactionGround stateNon-equilibrium thermodynamicsGround-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-Garcia 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.Instituto 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/10915/125273enginfo:eu-repo/semantics/altIdentifier/issn/1089-7690info:eu-repo/semantics/altIdentifier/issn/0021-9606info:eu-repo/semantics/altIdentifier/pmid/30466273info:eu-repo/semantics/altIdentifier/doi/10.1063/1.5056247info: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:UNLP2025-10-15T11:21:37Zoai:sedici.unlp.edu.ar:10915/125273Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-10-15 11:21:37.845SEDICI (UNLP) - Universidad Nacional de La Platafalse
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 R.
Física
Semidefinite programming
Particle
Space (mathematics)
Physics
Mathematical analysis
Pairing
Density functional theory
Configuration interaction
Ground state
Non-equilibrium thermodynamics
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 R.
Capuzzi, Pablo
Rubio García, Alvaro
Dukelsky, Jorge
Massaccesi, Gustavo E.
Oña, Ofelia Beatriz
Torre, Alicia
Lain, Luis
author Alcoba, Diego R.
author_facet Alcoba, Diego R.
Capuzzi, Pablo
Rubio García, Alvaro
Dukelsky, Jorge
Massaccesi, Gustavo E.
Oña, Ofelia Beatriz
Torre, Alicia
Lain, Luis
author_role author
author2 Capuzzi, Pablo
Rubio García, Alvaro
Dukelsky, Jorge
Massaccesi, Gustavo E.
Oña, Ofelia Beatriz
Torre, Alicia
Lain, Luis
author2_role author
author
author
author
author
author
author
dc.subject.none.fl_str_mv Física
Semidefinite programming
Particle
Space (mathematics)
Physics
Mathematical analysis
Pairing
Density functional theory
Configuration interaction
Ground state
Non-equilibrium thermodynamics
topic Física
Semidefinite programming
Particle
Space (mathematics)
Physics
Mathematical analysis
Pairing
Density functional theory
Configuration interaction
Ground state
Non-equilibrium thermodynamics
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-Garcia 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.
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
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-Garcia 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
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/10915/125273
url http://sedici.unlp.edu.ar/handle/10915/125273
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/issn/1089-7690
info:eu-repo/semantics/altIdentifier/issn/0021-9606
info:eu-repo/semantics/altIdentifier/pmid/30466273
info:eu-repo/semantics/altIdentifier/doi/10.1063/1.5056247
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
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reponame_str SEDICI (UNLP)
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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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