Variational reduced density matrix method in the doubly-occupied configuration interaction space using four-particle N-representability conditions: Application to the XXZ model of...

Autores
Rubio-García, Alvaro; Dukelsky, Jorge; Alcoba, Diego R.; Capuzzi, Pablo; Oña, Ofelia Beatriz; Ríos, Elías Daniel; Torre, Alicia; Lain, Luis
Año de publicación
2019
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
This work deals with the variational determination of the two-particle reduced density matrix (2-RDM) and the energy corresponding to the ground state of N-particle systems within the doubly occupied configuration interaction (DOCI) space. Here, we impose for the first time up to four-particle N-representability constraint conditions in the variational determination of the 2-RDM matrix elements using the standard semidefinite programming algorithms. The energies and 2-RDMs obtained from this treatment and the corresponding computational costs are compared with those arisen from previously reported less restrictive variational methods [D. R. Alcoba et al., J. Chem. Phys. 149, 194105 (2018)] as well as with the exact DOCI values. We apply the different approximations to the one-dimensional XXZ model of quantum magnetism, which has a rich phase diagram with one critical phase and constitutes a stringent test for the method. The numerical results show the usefulness of our treatment to achieve a high degree of accuracy.
Facultad de Ciencias Exactas
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
Materia
Ciencias Exactas
Química
Física
variational determination
density matrix
quantum magnetism
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:10915/127326
Acceder
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oai_identifier_str oai:sedici.unlp.edu.ar:10915/127326
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 four-particle N-representability conditions: Application to the XXZ model of quantum magnetismRubio-García, AlvaroDukelsky, JorgeAlcoba, Diego R.Capuzzi, PabloOña, Ofelia BeatrizRíos, Elías DanielTorre, AliciaLain, LuisCiencias ExactasQuímicaFísicavariational determinationdensity matrixquantum magnetismThis work deals with the variational determination of the two-particle reduced density matrix (2-RDM) and the energy corresponding to the ground state of N-particle systems within the doubly occupied configuration interaction (DOCI) space. Here, we impose for the first time up to four-particle N-representability constraint conditions in the variational determination of the 2-RDM matrix elements using the standard semidefinite programming algorithms. The energies and 2-RDMs obtained from this treatment and the corresponding computational costs are compared with those arisen from previously reported less restrictive variational methods [D. R. Alcoba <i>et al.</i>, J. Chem. Phys. 149, 194105 (2018)] as well as with the exact DOCI values. We apply the different approximations to the one-dimensional XXZ model of quantum magnetism, which has a rich phase diagram with one critical phase and constitutes a stringent test for the method. The numerical results show the usefulness of our treatment to achieve a high degree of accuracy.Facultad de Ciencias ExactasInstituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas2019info: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/10915/127326enginfo:eu-repo/semantics/altIdentifier/issn/1089-7690info:eu-repo/semantics/altIdentifier/issn/0021-9606info:eu-repo/semantics/altIdentifier/pmid/31640387info:eu-repo/semantics/altIdentifier/doi/10.1063/1.5118899info:eu-repo/semantics/reference/hdl/10915/125273info: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:UNLP2025-10-15T11:22:35Zoai:sedici.unlp.edu.ar:10915/127326Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-10-15 11:22:35.609SEDICI (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 four-particle N-representability conditions: Application to the XXZ model of quantum magnetism
title Variational reduced density matrix method in the doubly-occupied configuration interaction space using four-particle N-representability conditions: Application to the XXZ model of quantum magnetism
spellingShingle Variational reduced density matrix method in the doubly-occupied configuration interaction space using four-particle N-representability conditions: Application to the XXZ model of quantum magnetism
Rubio-García, Alvaro
Ciencias Exactas
Química
Física
variational determination
density matrix
quantum magnetism
title_short Variational reduced density matrix method in the doubly-occupied configuration interaction space using four-particle N-representability conditions: Application to the XXZ model of quantum magnetism
title_full Variational reduced density matrix method in the doubly-occupied configuration interaction space using four-particle N-representability conditions: Application to the XXZ model of quantum magnetism
title_fullStr Variational reduced density matrix method in the doubly-occupied configuration interaction space using four-particle N-representability conditions: Application to the XXZ model of quantum magnetism
title_full_unstemmed Variational reduced density matrix method in the doubly-occupied configuration interaction space using four-particle N-representability conditions: Application to the XXZ model of quantum magnetism
title_sort Variational reduced density matrix method in the doubly-occupied configuration interaction space using four-particle N-representability conditions: Application to the XXZ model of quantum magnetism
dc.creator.none.fl_str_mv Rubio-García, Alvaro
Dukelsky, Jorge
Alcoba, Diego R.
Capuzzi, Pablo
Oña, Ofelia Beatriz
Ríos, Elías Daniel
Torre, Alicia
Lain, Luis
author Rubio-García, Alvaro
author_facet Rubio-García, Alvaro
Dukelsky, Jorge
Alcoba, Diego R.
Capuzzi, Pablo
Oña, Ofelia Beatriz
Ríos, Elías Daniel
Torre, Alicia
Lain, Luis
author_role author
author2 Dukelsky, Jorge
Alcoba, Diego R.
Capuzzi, Pablo
Oña, Ofelia Beatriz
Ríos, Elías Daniel
Torre, Alicia
Lain, Luis
author2_role author
author
author
author
author
author
author
dc.subject.none.fl_str_mv Ciencias Exactas
Química
Física
variational determination
density matrix
quantum magnetism
topic Ciencias Exactas
Química
Física
variational determination
density matrix
quantum magnetism
dc.description.none.fl_txt_mv This work deals with the variational determination of the two-particle reduced density matrix (2-RDM) and the energy corresponding to the ground state of N-particle systems within the doubly occupied configuration interaction (DOCI) space. Here, we impose for the first time up to four-particle N-representability constraint conditions in the variational determination of the 2-RDM matrix elements using the standard semidefinite programming algorithms. The energies and 2-RDMs obtained from this treatment and the corresponding computational costs are compared with those arisen from previously reported less restrictive variational methods [D. R. Alcoba <i>et al.</i>, J. Chem. Phys. 149, 194105 (2018)] as well as with the exact DOCI values. We apply the different approximations to the one-dimensional XXZ model of quantum magnetism, which has a rich phase diagram with one critical phase and constitutes a stringent test for the method. The numerical results show the usefulness of our treatment to achieve a high degree of accuracy.
Facultad de Ciencias Exactas
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
description This work deals with the variational determination of the two-particle reduced density matrix (2-RDM) and the energy corresponding to the ground state of N-particle systems within the doubly occupied configuration interaction (DOCI) space. Here, we impose for the first time up to four-particle N-representability constraint conditions in the variational determination of the 2-RDM matrix elements using the standard semidefinite programming algorithms. The energies and 2-RDMs obtained from this treatment and the corresponding computational costs are compared with those arisen from previously reported less restrictive variational methods [D. R. Alcoba <i>et al.</i>, J. Chem. Phys. 149, 194105 (2018)] as well as with the exact DOCI values. We apply the different approximations to the one-dimensional XXZ model of quantum magnetism, which has a rich phase diagram with one critical phase and constitutes a stringent test for the method. The numerical results show the usefulness of our treatment to achieve a high degree of accuracy.
publishDate 2019
dc.date.none.fl_str_mv 2019
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/10915/127326
url http://sedici.unlp.edu.ar/handle/10915/127326
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/31640387
info:eu-repo/semantics/altIdentifier/doi/10.1063/1.5118899
info:eu-repo/semantics/reference/hdl/10915/125273
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 13.221938

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