Variational determination of the two-particle reduced density matrix within the doubly occupied configuration interaction space: exploiting translational and reflection invariance

Autores
Massaccesi, Gustavo Ernesto; Rubio García, A.; Capuzzi, Pablo; Ríos, Elías Daniel; Oña, Ofelia Beatriz; Dukelsky, J.; Lain, L.; Torre, A.; Alcoba, Diego Ricardo
Año de publicación
2021
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
This work incorporates translational and reflection symmetry reductions to the variational determination of the two-particle reduced density matrix (2-RDM) corresponding to the ground state of N-particle systems, within the doubly occupied configuration interaction (DOCI) space. By exploiting these symmetries within this lower-bound variational methodology it is possible to treat larger systems than those previously studied. The 2-RDM matrix elements are calculated by imposing up to four-particle N-representability constraint conditions using standard semidefinite programing algorithms. The method is applied to the one- and two-dimensional XXZ spin 1/2 model of quantum magnetism. Several observables including the energy and the spin-spin correlation functions are obtained to assess the physical content of the variationally determined 2-RDM. Comparison with quantum-Monte Carlo and matrix product state simulations shows that in most cases only requiring up to three-particle positivity conditions is enough to correctly describe the ground-state properties of these one- and two-dimensional models.
Fil: Massaccesi, Gustavo Ernesto. Universidad de Buenos Aires; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Rubio García, A.. Consejo Superior de Investigaciones Científicas; España
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: 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
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: Dukelsky, J.. Consejo Superior de Investigaciones Científicas; España
Fil: Lain, L.. Universidad del País Vasco; España
Fil: Torre, A.. Universidad del País Vasco; España
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
Materia
CORRELATION FUNCTIONS
LADDERS AND PLANES
SPIN CHAINS
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:11336/240825
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/240825
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Variational determination of the two-particle reduced density matrix within the doubly occupied configuration interaction space: exploiting translational and reflection invarianceMassaccesi, Gustavo ErnestoRubio García, A.Capuzzi, PabloRíos, Elías DanielOña, Ofelia BeatrizDukelsky, J.Lain, L.Torre, A.Alcoba, Diego RicardoCORRELATION FUNCTIONSLADDERS AND PLANESSPIN CHAINShttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1This work incorporates translational and reflection symmetry reductions to the variational determination of the two-particle reduced density matrix (2-RDM) corresponding to the ground state of N-particle systems, within the doubly occupied configuration interaction (DOCI) space. By exploiting these symmetries within this lower-bound variational methodology it is possible to treat larger systems than those previously studied. The 2-RDM matrix elements are calculated by imposing up to four-particle N-representability constraint conditions using standard semidefinite programing algorithms. The method is applied to the one- and two-dimensional XXZ spin 1/2 model of quantum magnetism. Several observables including the energy and the spin-spin correlation functions are obtained to assess the physical content of the variationally determined 2-RDM. Comparison with quantum-Monte Carlo and matrix product state simulations shows that in most cases only requiring up to three-particle positivity conditions is enough to correctly describe the ground-state properties of these one- and two-dimensional models.Fil: Massaccesi, Gustavo Ernesto. Universidad de Buenos Aires; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Rubio García, A.. Consejo Superior de Investigaciones Científicas; EspañaFil: 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: 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; 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: Dukelsky, J.. Consejo Superior de Investigaciones Científicas; EspañaFil: Lain, L.. Universidad del País Vasco; EspañaFil: Torre, A.. Universidad del País Vasco; EspañaFil: 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; ArgentinaIOP Publishing2021-01info: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/11336/240825Massaccesi, Gustavo Ernesto; Rubio García, A.; Capuzzi, Pablo; Ríos, Elías Daniel; Oña, Ofelia Beatriz; et al.; Variational determination of the two-particle reduced density matrix within the doubly occupied configuration interaction space: exploiting translational and reflection invariance; IOP Publishing; Journal of Statistical Mechanics: Theory and Experiment; 2021; 1; 1-2021; 1-251742-5468CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://iopscience.iop.org/article/10.1088/1742-5468/abd940info:eu-repo/semantics/altIdentifier/doi/10.1088/1742-5468/abd940info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-17T11:22:00Zoai:ri.conicet.gov.ar:11336/240825instacron: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:34982025-09-17 11:22:00.73CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Variational determination of the two-particle reduced density matrix within the doubly occupied configuration interaction space: exploiting translational and reflection invariance
title Variational determination of the two-particle reduced density matrix within the doubly occupied configuration interaction space: exploiting translational and reflection invariance
spellingShingle Variational determination of the two-particle reduced density matrix within the doubly occupied configuration interaction space: exploiting translational and reflection invariance
Massaccesi, Gustavo Ernesto
CORRELATION FUNCTIONS
LADDERS AND PLANES
SPIN CHAINS
title_short Variational determination of the two-particle reduced density matrix within the doubly occupied configuration interaction space: exploiting translational and reflection invariance
title_full Variational determination of the two-particle reduced density matrix within the doubly occupied configuration interaction space: exploiting translational and reflection invariance
title_fullStr Variational determination of the two-particle reduced density matrix within the doubly occupied configuration interaction space: exploiting translational and reflection invariance
title_full_unstemmed Variational determination of the two-particle reduced density matrix within the doubly occupied configuration interaction space: exploiting translational and reflection invariance
title_sort Variational determination of the two-particle reduced density matrix within the doubly occupied configuration interaction space: exploiting translational and reflection invariance
dc.creator.none.fl_str_mv Massaccesi, Gustavo Ernesto
Rubio García, A.
Capuzzi, Pablo
Ríos, Elías Daniel
Oña, Ofelia Beatriz
Dukelsky, J.
Lain, L.
Torre, A.
Alcoba, Diego Ricardo
author Massaccesi, Gustavo Ernesto
author_facet Massaccesi, Gustavo Ernesto
Rubio García, A.
Capuzzi, Pablo
Ríos, Elías Daniel
Oña, Ofelia Beatriz
Dukelsky, J.
Lain, L.
Torre, A.
Alcoba, Diego Ricardo
author_role author
author2 Rubio García, A.
Capuzzi, Pablo
Ríos, Elías Daniel
Oña, Ofelia Beatriz
Dukelsky, J.
Lain, L.
Torre, A.
Alcoba, Diego Ricardo
author2_role author
author
author
author
author
author
author
author
dc.subject.none.fl_str_mv CORRELATION FUNCTIONS
LADDERS AND PLANES
SPIN CHAINS
topic CORRELATION FUNCTIONS
LADDERS AND PLANES
SPIN CHAINS
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 incorporates translational and reflection symmetry reductions to the variational determination of the two-particle reduced density matrix (2-RDM) corresponding to the ground state of N-particle systems, within the doubly occupied configuration interaction (DOCI) space. By exploiting these symmetries within this lower-bound variational methodology it is possible to treat larger systems than those previously studied. The 2-RDM matrix elements are calculated by imposing up to four-particle N-representability constraint conditions using standard semidefinite programing algorithms. The method is applied to the one- and two-dimensional XXZ spin 1/2 model of quantum magnetism. Several observables including the energy and the spin-spin correlation functions are obtained to assess the physical content of the variationally determined 2-RDM. Comparison with quantum-Monte Carlo and matrix product state simulations shows that in most cases only requiring up to three-particle positivity conditions is enough to correctly describe the ground-state properties of these one- and two-dimensional models.
Fil: Massaccesi, Gustavo Ernesto. Universidad de Buenos Aires; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Rubio García, A.. Consejo Superior de Investigaciones Científicas; España
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: 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
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: Dukelsky, J.. Consejo Superior de Investigaciones Científicas; España
Fil: Lain, L.. Universidad del País Vasco; España
Fil: Torre, A.. Universidad del País Vasco; España
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
description This work incorporates translational and reflection symmetry reductions to the variational determination of the two-particle reduced density matrix (2-RDM) corresponding to the ground state of N-particle systems, within the doubly occupied configuration interaction (DOCI) space. By exploiting these symmetries within this lower-bound variational methodology it is possible to treat larger systems than those previously studied. The 2-RDM matrix elements are calculated by imposing up to four-particle N-representability constraint conditions using standard semidefinite programing algorithms. The method is applied to the one- and two-dimensional XXZ spin 1/2 model of quantum magnetism. Several observables including the energy and the spin-spin correlation functions are obtained to assess the physical content of the variationally determined 2-RDM. Comparison with quantum-Monte Carlo and matrix product state simulations shows that in most cases only requiring up to three-particle positivity conditions is enough to correctly describe the ground-state properties of these one- and two-dimensional models.
publishDate 2021
dc.date.none.fl_str_mv 2021-01
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/11336/240825
Massaccesi, Gustavo Ernesto; Rubio García, A.; Capuzzi, Pablo; Ríos, Elías Daniel; Oña, Ofelia Beatriz; et al.; Variational determination of the two-particle reduced density matrix within the doubly occupied configuration interaction space: exploiting translational and reflection invariance; IOP Publishing; Journal of Statistical Mechanics: Theory and Experiment; 2021; 1; 1-2021; 1-25
1742-5468
CONICET Digital
CONICET
url http://hdl.handle.net/11336/240825
identifier_str_mv Massaccesi, Gustavo Ernesto; Rubio García, A.; Capuzzi, Pablo; Ríos, Elías Daniel; Oña, Ofelia Beatriz; et al.; Variational determination of the two-particle reduced density matrix within the doubly occupied configuration interaction space: exploiting translational and reflection invariance; IOP Publishing; Journal of Statistical Mechanics: Theory and Experiment; 2021; 1; 1-2021; 1-25
1742-5468
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://iopscience.iop.org/article/10.1088/1742-5468/abd940
info:eu-repo/semantics/altIdentifier/doi/10.1088/1742-5468/abd940
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 IOP Publishing
publisher.none.fl_str_mv IOP Publishing
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 13.001348

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