Benchmarking the Variational Reduced Density Matrix Theory in the Doubly Occupied Configuration Interaction Space with Integrable Pairing Models

Autores
Rubio García, A.; Alcoba, Diego Ricardo; Capuzzi, Pablo; Dukelsky, J.
Año de publicación
2018
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The variational reduced density matrix theory has been recently applied with great success to models within the truncated doubly occupied configuration interaction space, which corresponds to the seniority zero subspace. Conservation of the seniority quantum number restricts the Hamiltonians to be based on the SU(2) algebra. Among them there is a whole family of exactly solvable Richardson-Gaudin pairing Hamiltonians. We benchmark the variational theory against two different exactly solvable models, the Richardson-Gaudin-Kitaev and the reduced BCS Hamiltonians. We obtain exact numerical results for the so-called PQGT N-representability conditions in both cases for systems that go from 10 to 100 particles. However, when random single-particle energies as appropriate for small superconducting grains are considered, the exactness is lost but still a high accuracy is obtained.
Fil: Rubio García, A.. Instituto de Estructura de la Materia; España. Consejo Superior de Investigaciones Científicas; 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
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: Dukelsky, J.. Consejo Superior de Investigaciones Científicas; España. Instituto de Estructura de la Materia; España
Materia
density matrix
variational
double occupation
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/96775
Acceder
id CONICETDig_fc85cc3d88f7c486c754c20ad456f30a
oai_identifier_str oai:ri.conicet.gov.ar:11336/96775
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Benchmarking the Variational Reduced Density Matrix Theory in the Doubly Occupied Configuration Interaction Space with Integrable Pairing ModelsRubio García, A.Alcoba, Diego RicardoCapuzzi, PabloDukelsky, J.density matrixvariationaldouble occupationhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The variational reduced density matrix theory has been recently applied with great success to models within the truncated doubly occupied configuration interaction space, which corresponds to the seniority zero subspace. Conservation of the seniority quantum number restricts the Hamiltonians to be based on the SU(2) algebra. Among them there is a whole family of exactly solvable Richardson-Gaudin pairing Hamiltonians. We benchmark the variational theory against two different exactly solvable models, the Richardson-Gaudin-Kitaev and the reduced BCS Hamiltonians. We obtain exact numerical results for the so-called PQGT N-representability conditions in both cases for systems that go from 10 to 100 particles. However, when random single-particle energies as appropriate for small superconducting grains are considered, the exactness is lost but still a high accuracy is obtained.Fil: Rubio García, A.. Instituto de Estructura de la Materia; España. Consejo Superior de Investigaciones Científicas; 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; 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: Dukelsky, J.. Consejo Superior de Investigaciones Científicas; España. Instituto de Estructura de la Materia; EspañaAmerican Chemical Society2018-08info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/96775Rubio García, A.; Alcoba, Diego Ricardo; Capuzzi, Pablo; Dukelsky, J.; Benchmarking the Variational Reduced Density Matrix Theory in the Doubly Occupied Configuration Interaction Space with Integrable Pairing Models; American Chemical Society; Journal of Chemical Theory and Computation; 14; 8; 8-2018; 4183-41921549-9618CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1021/acs.jctc.8b00387info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/acs.jctc.8b00387info:eu-repo/semantics/altIdentifier/url/https://arxiv.org/abs/1805.01322info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T15:18:34Zoai:ri.conicet.gov.ar:11336/96775instacron: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 15:18:34.349CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Benchmarking the Variational Reduced Density Matrix Theory in the Doubly Occupied Configuration Interaction Space with Integrable Pairing Models
title Benchmarking the Variational Reduced Density Matrix Theory in the Doubly Occupied Configuration Interaction Space with Integrable Pairing Models
spellingShingle Benchmarking the Variational Reduced Density Matrix Theory in the Doubly Occupied Configuration Interaction Space with Integrable Pairing Models
Rubio García, A.
density matrix
variational
double occupation
title_short Benchmarking the Variational Reduced Density Matrix Theory in the Doubly Occupied Configuration Interaction Space with Integrable Pairing Models
title_full Benchmarking the Variational Reduced Density Matrix Theory in the Doubly Occupied Configuration Interaction Space with Integrable Pairing Models
title_fullStr Benchmarking the Variational Reduced Density Matrix Theory in the Doubly Occupied Configuration Interaction Space with Integrable Pairing Models
title_full_unstemmed Benchmarking the Variational Reduced Density Matrix Theory in the Doubly Occupied Configuration Interaction Space with Integrable Pairing Models
title_sort Benchmarking the Variational Reduced Density Matrix Theory in the Doubly Occupied Configuration Interaction Space with Integrable Pairing Models
dc.creator.none.fl_str_mv Rubio García, A.
Alcoba, Diego Ricardo
Capuzzi, Pablo
Dukelsky, J.
author Rubio García, A.
author_facet Rubio García, A.
Alcoba, Diego Ricardo
Capuzzi, Pablo
Dukelsky, J.
author_role author
author2 Alcoba, Diego Ricardo
Capuzzi, Pablo
Dukelsky, J.
author2_role author
author
author
dc.subject.none.fl_str_mv density matrix
variational
double occupation
topic density matrix
variational
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 The variational reduced density matrix theory has been recently applied with great success to models within the truncated doubly occupied configuration interaction space, which corresponds to the seniority zero subspace. Conservation of the seniority quantum number restricts the Hamiltonians to be based on the SU(2) algebra. Among them there is a whole family of exactly solvable Richardson-Gaudin pairing Hamiltonians. We benchmark the variational theory against two different exactly solvable models, the Richardson-Gaudin-Kitaev and the reduced BCS Hamiltonians. We obtain exact numerical results for the so-called PQGT N-representability conditions in both cases for systems that go from 10 to 100 particles. However, when random single-particle energies as appropriate for small superconducting grains are considered, the exactness is lost but still a high accuracy is obtained.
Fil: Rubio García, A.. Instituto de Estructura de la Materia; España. Consejo Superior de Investigaciones Científicas; 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
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: Dukelsky, J.. Consejo Superior de Investigaciones Científicas; España. Instituto de Estructura de la Materia; España
description The variational reduced density matrix theory has been recently applied with great success to models within the truncated doubly occupied configuration interaction space, which corresponds to the seniority zero subspace. Conservation of the seniority quantum number restricts the Hamiltonians to be based on the SU(2) algebra. Among them there is a whole family of exactly solvable Richardson-Gaudin pairing Hamiltonians. We benchmark the variational theory against two different exactly solvable models, the Richardson-Gaudin-Kitaev and the reduced BCS Hamiltonians. We obtain exact numerical results for the so-called PQGT N-representability conditions in both cases for systems that go from 10 to 100 particles. However, when random single-particle energies as appropriate for small superconducting grains are considered, the exactness is lost but still a high accuracy is obtained.
publishDate 2018
dc.date.none.fl_str_mv 2018-08
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/11336/96775
Rubio García, A.; Alcoba, Diego Ricardo; Capuzzi, Pablo; Dukelsky, J.; Benchmarking the Variational Reduced Density Matrix Theory in the Doubly Occupied Configuration Interaction Space with Integrable Pairing Models; American Chemical Society; Journal of Chemical Theory and Computation; 14; 8; 8-2018; 4183-4192
1549-9618
CONICET Digital
CONICET
url http://hdl.handle.net/11336/96775
identifier_str_mv Rubio García, A.; Alcoba, Diego Ricardo; Capuzzi, Pablo; Dukelsky, J.; Benchmarking the Variational Reduced Density Matrix Theory in the Doubly Occupied Configuration Interaction Space with Integrable Pairing Models; American Chemical Society; Journal of Chemical Theory and Computation; 14; 8; 8-2018; 4183-4192
1549-9618
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1021/acs.jctc.8b00387
info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/acs.jctc.8b00387
info:eu-repo/semantics/altIdentifier/url/https://arxiv.org/abs/1805.01322
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical Society
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
_version_ 1846083334612975616
score 13.221938

Publicaciones similares