Correlated holes and their relationships with reduced density matrices and cumulants

Autores
Bochicchio, R.C.; Torre, A.; Lain, L.
Año de publicación
2005
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
This paper describes a matrix formulation for the correlated hole theory within the framework of the domain-averaged model in many electron systems (atoms, molecules, condensed matter, etc.). General relationships between this quantity and one-particle reduced density matrices for any independent particle or correlated state functions are presented. This formulation turns out to be suitable for computational purposes due to the straightforward introduction of cumulants of two-particle reduced density matrices within the quantum field structure. Numerical calculations in selected simple molecular systems have been performed in order to determine preliminary correlated values for such a quantity.
Fil:Bochicchio, R.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Fuente
J Chem Phys 2005;122(8)
Materia
Condensed matter
Cumulants
Molecular systems
Quantum fields
Computational methods
Correlation methods
Electrons
Functions
Mathematical models
Matrix algebra
Quantum theory
Molecular physics
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_v122_n8_p_Bochicchio
Acceder
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oai_identifier_str paperaa:paper_00219606_v122_n8_p_Bochicchio
network_acronym_str BDUBAFCEN
repository_id_str 1896
network_name_str Biblioteca Digital (UBA-FCEN)
spelling Correlated holes and their relationships with reduced density matrices and cumulantsBochicchio, R.C.Torre, A.Lain, L.Condensed matterCumulantsMolecular systemsQuantum fieldsComputational methodsCorrelation methodsElectronsFunctionsMathematical modelsMatrix algebraQuantum theoryMolecular physicsThis paper describes a matrix formulation for the correlated hole theory within the framework of the domain-averaged model in many electron systems (atoms, molecules, condensed matter, etc.). General relationships between this quantity and one-particle reduced density matrices for any independent particle or correlated state functions are presented. This formulation turns out to be suitable for computational purposes due to the straightforward introduction of cumulants of two-particle reduced density matrices within the quantum field structure. Numerical calculations in selected simple molecular systems have been performed in order to determine preliminary correlated values for such a quantity.Fil:Bochicchio, R.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.2005info: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_v122_n8_p_BochicchioJ Chem Phys 2005;122(8)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/ar2025-09-29T13:42:51Zpaperaa:paper_00219606_v122_n8_p_BochicchioInstitucionalhttps://digital.bl.fcen.uba.ar/Universidad públicaNo correspondehttps://digital.bl.fcen.uba.ar/cgi-bin/oaiserver.cgiana@bl.fcen.uba.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:18962025-09-29 13:42:53.226Biblioteca Digital (UBA-FCEN) - Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturalesfalse
dc.title.none.fl_str_mv Correlated holes and their relationships with reduced density matrices and cumulants
title Correlated holes and their relationships with reduced density matrices and cumulants
spellingShingle Correlated holes and their relationships with reduced density matrices and cumulants
Bochicchio, R.C.
Condensed matter
Cumulants
Molecular systems
Quantum fields
Computational methods
Correlation methods
Electrons
Functions
Mathematical models
Matrix algebra
Quantum theory
Molecular physics
title_short Correlated holes and their relationships with reduced density matrices and cumulants
title_full Correlated holes and their relationships with reduced density matrices and cumulants
title_fullStr Correlated holes and their relationships with reduced density matrices and cumulants
title_full_unstemmed Correlated holes and their relationships with reduced density matrices and cumulants
title_sort Correlated holes and their relationships with reduced density matrices and cumulants
dc.creator.none.fl_str_mv Bochicchio, R.C.
Torre, A.
Lain, L.
author Bochicchio, R.C.
author_facet Bochicchio, R.C.
Torre, A.
Lain, L.
author_role author
author2 Torre, A.
Lain, L.
author2_role author
author
dc.subject.none.fl_str_mv Condensed matter
Cumulants
Molecular systems
Quantum fields
Computational methods
Correlation methods
Electrons
Functions
Mathematical models
Matrix algebra
Quantum theory
Molecular physics
topic Condensed matter
Cumulants
Molecular systems
Quantum fields
Computational methods
Correlation methods
Electrons
Functions
Mathematical models
Matrix algebra
Quantum theory
Molecular physics
dc.description.none.fl_txt_mv This paper describes a matrix formulation for the correlated hole theory within the framework of the domain-averaged model in many electron systems (atoms, molecules, condensed matter, etc.). General relationships between this quantity and one-particle reduced density matrices for any independent particle or correlated state functions are presented. This formulation turns out to be suitable for computational purposes due to the straightforward introduction of cumulants of two-particle reduced density matrices within the quantum field structure. Numerical calculations in selected simple molecular systems have been performed in order to determine preliminary correlated values for such a quantity.
Fil:Bochicchio, R.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
description This paper describes a matrix formulation for the correlated hole theory within the framework of the domain-averaged model in many electron systems (atoms, molecules, condensed matter, etc.). General relationships between this quantity and one-particle reduced density matrices for any independent particle or correlated state functions are presented. This formulation turns out to be suitable for computational purposes due to the straightforward introduction of cumulants of two-particle reduced density matrices within the quantum field structure. Numerical calculations in selected simple molecular systems have been performed in order to determine preliminary correlated values for such a quantity.
publishDate 2005
dc.date.none.fl_str_mv 2005
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_v122_n8_p_Bochicchio
url http://hdl.handle.net/20.500.12110/paper_00219606_v122_n8_p_Bochicchio
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 2005;122(8)
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 13.070432

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