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

Autores
Alcoba, D.R.; Bochicchio, R.C.; Lain, L.; Torre, A.
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:Bochicchio, R.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Fuente
J Chem Phys 2010;133(14)
Materia
Cumulants
Dissociation process
Equilibrium conformation
Many-body
Molecular systems
Pure state
Second-order reduced density
Spin entanglement
Dissociation
Electron correlations
Electron density measurement
Quantum entanglement
Nivel de accesibilidad
acceso abierto
Condiciones de uso
http://creativecommons.org/licenses/by/2.5/ar
Repositorio
Biblioteca Digital (UBA-FCEN)
Institución
Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales
OAI Identificador
paperaa:paper_00219606_v133_n14_p_Alcoba
Acceder
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oai_identifier_str paperaa:paper_00219606_v133_n14_p_Alcoba
network_acronym_str BDUBAFCEN
repository_id_str 1896
network_name_str Biblioteca Digital (UBA-FCEN)
spelling On the measure of electron correlation and entanglement in quantum chemistry based on the cumulant of the second-order reduced density matrixAlcoba, D.R.Bochicchio, R.C.Lain, L.Torre, A.CumulantsDissociation processEquilibrium conformationMany-bodyMolecular systemsPure stateSecond-order reduced densitySpin entanglementDissociationElectron correlationsElectron density measurementQuantum entanglementIn 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:Bochicchio, R.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.2010info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfhttp://hdl.handle.net/20.500.12110/paper_00219606_v133_n14_p_AlcobaJ Chem Phys 2010;133(14)reponame:Biblioteca Digital (UBA-FCEN)instname:Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturalesinstacron:UBA-FCENenginfo:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by/2.5/ar2025-10-16T09:30:07Zpaperaa:paper_00219606_v133_n14_p_AlcobaInstitucionalhttps://digital.bl.fcen.uba.ar/Universidad públicaNo correspondehttps://digital.bl.fcen.uba.ar/cgi-bin/oaiserver.cgiana@bl.fcen.uba.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:18962025-10-16 09:30:08.829Biblioteca Digital (UBA-FCEN) - Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturalesfalse
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, D.R.
Cumulants
Dissociation process
Equilibrium conformation
Many-body
Molecular systems
Pure state
Second-order reduced density
Spin entanglement
Dissociation
Electron correlations
Electron density measurement
Quantum entanglement
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, D.R.
Bochicchio, R.C.
Lain, L.
Torre, A.
author Alcoba, D.R.
author_facet Alcoba, D.R.
Bochicchio, R.C.
Lain, L.
Torre, A.
author_role author
author2 Bochicchio, R.C.
Lain, L.
Torre, A.
author2_role author
author
author
dc.subject.none.fl_str_mv Cumulants
Dissociation process
Equilibrium conformation
Many-body
Molecular systems
Pure state
Second-order reduced density
Spin entanglement
Dissociation
Electron correlations
Electron density measurement
Quantum entanglement
topic Cumulants
Dissociation process
Equilibrium conformation
Many-body
Molecular systems
Pure state
Second-order reduced density
Spin entanglement
Dissociation
Electron correlations
Electron density measurement
Quantum entanglement
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:Bochicchio, R.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
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
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/20.500.12110/paper_00219606_v133_n14_p_Alcoba
url http://hdl.handle.net/20.500.12110/paper_00219606_v133_n14_p_Alcoba
dc.language.none.fl_str_mv eng
language eng
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by/2.5/ar
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by/2.5/ar
dc.format.none.fl_str_mv application/pdf
dc.source.none.fl_str_mv J Chem Phys 2010;133(14)
reponame:Biblioteca Digital (UBA-FCEN)
instname:Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales
instacron:UBA-FCEN
reponame_str Biblioteca Digital (UBA-FCEN)
collection Biblioteca Digital (UBA-FCEN)
instname_str Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales
instacron_str UBA-FCEN
institution UBA-FCEN
repository.name.fl_str_mv Biblioteca Digital (UBA-FCEN) - Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales
repository.mail.fl_str_mv ana@bl.fcen.uba.ar
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score 12.712165

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