Controlling the N - And S -representability of the second-order reduced density matrix: The doublet-state case

Autores
Alcoba, Diego Ricardo; Valdemoro, C; Tel, L. M.; Perez Romero, E.
Año de publicación
2008
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
A purification procedure that simultaneously corrects the N - and S -representability main defects of a second-order reduced density matrix (2RDM), second-order hole reduced density matrix (2HRDM), and second-order G matrix is presented here. In this purifying procedure, the generalized unitarily invariant second-order matrix decomposition for the 2RDM and the 2HRDM as well as for the G matrix is combined with the S -representability conditions. In particular, here we will focus our attention on the RDMs corresponding to doublet states. We will thus explicitly give the S -representability conditions that a two-body correlation matrix has to satisfy when an N -electron system is in a doublet spin-state in the spin-component of maximum projection. Furthermore, as a consequence of the G -matrix spin properties (which directly affect the S -representability of the 2RDM), we show that a different contracting form for the 2RDM is possible. The numerical results presented in this work confirm the efficiency of our purifying procedure. © 2008 The American Physical Society.
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: Valdemoro, C. Csic - Instituto de Matematicas y Fisica Fundamental; España
Fil: Tel, L. M.. Universidad de Salamanca; España
Fil: Perez Romero, E.. Universidad de Salamanca; España
Materia
-
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:11336/64541
Acceder
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spelling Controlling the N - And S -representability of the second-order reduced density matrix: The doublet-state caseAlcoba, Diego RicardoValdemoro, CTel, L. M.Perez Romero, E.-https://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1A purification procedure that simultaneously corrects the N - and S -representability main defects of a second-order reduced density matrix (2RDM), second-order hole reduced density matrix (2HRDM), and second-order G matrix is presented here. In this purifying procedure, the generalized unitarily invariant second-order matrix decomposition for the 2RDM and the 2HRDM as well as for the G matrix is combined with the S -representability conditions. In particular, here we will focus our attention on the RDMs corresponding to doublet states. We will thus explicitly give the S -representability conditions that a two-body correlation matrix has to satisfy when an N -electron system is in a doublet spin-state in the spin-component of maximum projection. Furthermore, as a consequence of the G -matrix spin properties (which directly affect the S -representability of the 2RDM), we show that a different contracting form for the 2RDM is possible. The numerical results presented in this work confirm the efficiency of our purifying procedure. © 2008 The American Physical Society.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: Valdemoro, C. Csic - Instituto de Matematicas y Fisica Fundamental; EspañaFil: Tel, L. M.. Universidad de Salamanca; EspañaFil: Perez Romero, E.. Universidad de Salamanca; EspañaAmerican Physical Society2008-04info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/64541Alcoba, Diego Ricardo; Valdemoro, C; Tel, L. M.; Perez Romero, E.; Controlling the N - And S -representability of the second-order reduced density matrix: The doublet-state case; American Physical Society; Physical Review A: Atomic, Molecular and Optical Physics; 77; 4; 4-2008; 1-121050-2947CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevA.77.042508info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-29T12:52:06Zoai:ri.conicet.gov.ar:11336/64541instacron: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:34982025-10-29 12:52:06.85CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Controlling the N - And S -representability of the second-order reduced density matrix: The doublet-state case
title Controlling the N - And S -representability of the second-order reduced density matrix: The doublet-state case
spellingShingle Controlling the N - And S -representability of the second-order reduced density matrix: The doublet-state case
Alcoba, Diego Ricardo
-
title_short Controlling the N - And S -representability of the second-order reduced density matrix: The doublet-state case
title_full Controlling the N - And S -representability of the second-order reduced density matrix: The doublet-state case
title_fullStr Controlling the N - And S -representability of the second-order reduced density matrix: The doublet-state case
title_full_unstemmed Controlling the N - And S -representability of the second-order reduced density matrix: The doublet-state case
title_sort Controlling the N - And S -representability of the second-order reduced density matrix: The doublet-state case
dc.creator.none.fl_str_mv Alcoba, Diego Ricardo
Valdemoro, C
Tel, L. M.
Perez Romero, E.
author Alcoba, Diego Ricardo
author_facet Alcoba, Diego Ricardo
Valdemoro, C
Tel, L. M.
Perez Romero, E.
author_role author
author2 Valdemoro, C
Tel, L. M.
Perez Romero, E.
author2_role author
author
author
dc.subject.none.fl_str_mv -
topic -
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv A purification procedure that simultaneously corrects the N - and S -representability main defects of a second-order reduced density matrix (2RDM), second-order hole reduced density matrix (2HRDM), and second-order G matrix is presented here. In this purifying procedure, the generalized unitarily invariant second-order matrix decomposition for the 2RDM and the 2HRDM as well as for the G matrix is combined with the S -representability conditions. In particular, here we will focus our attention on the RDMs corresponding to doublet states. We will thus explicitly give the S -representability conditions that a two-body correlation matrix has to satisfy when an N -electron system is in a doublet spin-state in the spin-component of maximum projection. Furthermore, as a consequence of the G -matrix spin properties (which directly affect the S -representability of the 2RDM), we show that a different contracting form for the 2RDM is possible. The numerical results presented in this work confirm the efficiency of our purifying procedure. © 2008 The American Physical Society.
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: Valdemoro, C. Csic - Instituto de Matematicas y Fisica Fundamental; España
Fil: Tel, L. M.. Universidad de Salamanca; España
Fil: Perez Romero, E.. Universidad de Salamanca; España
description A purification procedure that simultaneously corrects the N - and S -representability main defects of a second-order reduced density matrix (2RDM), second-order hole reduced density matrix (2HRDM), and second-order G matrix is presented here. In this purifying procedure, the generalized unitarily invariant second-order matrix decomposition for the 2RDM and the 2HRDM as well as for the G matrix is combined with the S -representability conditions. In particular, here we will focus our attention on the RDMs corresponding to doublet states. We will thus explicitly give the S -representability conditions that a two-body correlation matrix has to satisfy when an N -electron system is in a doublet spin-state in the spin-component of maximum projection. Furthermore, as a consequence of the G -matrix spin properties (which directly affect the S -representability of the 2RDM), we show that a different contracting form for the 2RDM is possible. The numerical results presented in this work confirm the efficiency of our purifying procedure. © 2008 The American Physical Society.
publishDate 2008
dc.date.none.fl_str_mv 2008-04
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/11336/64541
Alcoba, Diego Ricardo; Valdemoro, C; Tel, L. M.; Perez Romero, E.; Controlling the N - And S -representability of the second-order reduced density matrix: The doublet-state case; American Physical Society; Physical Review A: Atomic, Molecular and Optical Physics; 77; 4; 4-2008; 1-12
1050-2947
CONICET Digital
CONICET
url http://hdl.handle.net/11336/64541
identifier_str_mv Alcoba, Diego Ricardo; Valdemoro, C; Tel, L. M.; Perez Romero, E.; Controlling the N - And S -representability of the second-order reduced density matrix: The doublet-state case; American Physical Society; Physical Review A: Atomic, Molecular and Optical Physics; 77; 4; 4-2008; 1-12
1050-2947
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevA.77.042508
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
dc.publisher.none.fl_str_mv American Physical Society
publisher.none.fl_str_mv American Physical 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
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score 13.10058

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