On the measure of electron correlation and entanglement in quantum chemistry based on the cumulant of the second-order reduced density matrix

Autores
Alcoba, Diego Ricardo; Bochicchio, Roberto Carlos; Lain, Luis; Torre, Alicia
Año de publicación
2010
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
In this paper we propose a functional of the many-body cumulant of the second-order reduced density matrix within the spin-free formalism of quantum chemistry which quantifies the idea of electron correlation and allows one to detect spin entanglement. Its properties are rigorously stated and discussed for spin-adapted pure states. Numerical determinations are performed for both equilibrium conformations and dissociation processes in molecular systems. © 2010 American Institute of Physics.
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: Bochicchio, Roberto Carlos. 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: Lain, Luis. Universidad del Pais Vasco - Euskal Herriko Unibertsitatea, Campus Bizkaia;
Fil: Torre, Alicia. Universidad del Pais Vasco - Euskal Herriko Unibertsitatea, Campus Bizkaia;
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:11336/57047
Acceder
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spelling On the measure of electron correlation and entanglement in quantum chemistry based on the cumulant of the second-order reduced density matrixAlcoba, Diego RicardoBochicchio, Roberto CarlosLain, LuisTorre, Alicia-https://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1In this paper we propose a functional of the many-body cumulant of the second-order reduced density matrix within the spin-free formalism of quantum chemistry which quantifies the idea of electron correlation and allows one to detect spin entanglement. Its properties are rigorously stated and discussed for spin-adapted pure states. Numerical determinations are performed for both equilibrium conformations and dissociation processes in molecular systems. © 2010 American Institute of Physics.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: Bochicchio, Roberto Carlos. 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: Lain, Luis. Universidad del Pais Vasco - Euskal Herriko Unibertsitatea, Campus Bizkaia;Fil: Torre, Alicia. Universidad del Pais Vasco - Euskal Herriko Unibertsitatea, Campus Bizkaia;American Institute of Physics2010-10info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/57047Alcoba, Diego Ricardo; Bochicchio, Roberto Carlos; Lain, Luis; Torre, Alicia; On the measure of electron correlation and entanglement in quantum chemistry based on the cumulant of the second-order reduced density matrix; American Institute of Physics; Journal of Chemical Physics; 133; 14; 10-2010; 1-70021-9606CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1063/1.3503766info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-29T12:46:22Zoai:ri.conicet.gov.ar:11336/57047instacron: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 12:46:22.756CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv On the measure of electron correlation and entanglement in quantum chemistry based on the cumulant of the second-order reduced density matrix
title On the measure of electron correlation and entanglement in quantum chemistry based on the cumulant of the second-order reduced density matrix
spellingShingle On the measure of electron correlation and entanglement in quantum chemistry based on the cumulant of the second-order reduced density matrix
Alcoba, Diego Ricardo
-
title_short On the measure of electron correlation and entanglement in quantum chemistry based on the cumulant of the second-order reduced density matrix
title_full On the measure of electron correlation and entanglement in quantum chemistry based on the cumulant of the second-order reduced density matrix
title_fullStr On the measure of electron correlation and entanglement in quantum chemistry based on the cumulant of the second-order reduced density matrix
title_full_unstemmed On the measure of electron correlation and entanglement in quantum chemistry based on the cumulant of the second-order reduced density matrix
title_sort On the measure of electron correlation and entanglement in quantum chemistry based on the cumulant of the second-order reduced density matrix
dc.creator.none.fl_str_mv Alcoba, Diego Ricardo
Bochicchio, Roberto Carlos
Lain, Luis
Torre, Alicia
author Alcoba, Diego Ricardo
author_facet Alcoba, Diego Ricardo
Bochicchio, Roberto Carlos
Lain, Luis
Torre, Alicia
author_role author
author2 Bochicchio, Roberto Carlos
Lain, Luis
Torre, Alicia
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 In this paper we propose a functional of the many-body cumulant of the second-order reduced density matrix within the spin-free formalism of quantum chemistry which quantifies the idea of electron correlation and allows one to detect spin entanglement. Its properties are rigorously stated and discussed for spin-adapted pure states. Numerical determinations are performed for both equilibrium conformations and dissociation processes in molecular systems. © 2010 American Institute of Physics.
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: Bochicchio, Roberto Carlos. 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: Lain, Luis. Universidad del Pais Vasco - Euskal Herriko Unibertsitatea, Campus Bizkaia;
Fil: Torre, Alicia. Universidad del Pais Vasco - Euskal Herriko Unibertsitatea, Campus Bizkaia;
description In this paper we propose a functional of the many-body cumulant of the second-order reduced density matrix within the spin-free formalism of quantum chemistry which quantifies the idea of electron correlation and allows one to detect spin entanglement. Its properties are rigorously stated and discussed for spin-adapted pure states. Numerical determinations are performed for both equilibrium conformations and dissociation processes in molecular systems. © 2010 American Institute of Physics.
publishDate 2010
dc.date.none.fl_str_mv 2010-10
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/11336/57047
Alcoba, Diego Ricardo; Bochicchio, Roberto Carlos; Lain, Luis; Torre, Alicia; On the measure of electron correlation and entanglement in quantum chemistry based on the cumulant of the second-order reduced density matrix; American Institute of Physics; Journal of Chemical Physics; 133; 14; 10-2010; 1-7
0021-9606
CONICET Digital
CONICET
url http://hdl.handle.net/11336/57047
identifier_str_mv Alcoba, Diego Ricardo; Bochicchio, Roberto Carlos; Lain, Luis; Torre, Alicia; On the measure of electron correlation and entanglement in quantum chemistry based on the cumulant of the second-order reduced density matrix; American Institute of Physics; Journal of Chemical Physics; 133; 14; 10-2010; 1-7
0021-9606
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1063/1.3503766
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 Institute of Physics
publisher.none.fl_str_mv American Institute of Physics
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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