Domain-averaged Fermi hole and domain-restricted reduced density matrices: A critical comparison

Autores
Alcoba, Diego Ricardo; Bochicchio, Roberto Carlos; Blainq, Luis; Torre, Alicia
Año de publicación
2011
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The knowledge of the properties and the applicability of domain-restricted matrices has provided important advances in the description of molecular electronic distributions. In this work, we perform a critical comparison between two different methods: the domain-averaged Fermi hole (DAFH) approach and the domain-restricted first-order reduced density matrix (DRRDM) one, focusing our study on both physical and mathematical points of view. Our results permit to show that both methods have a markedly different behavior at correlated wave function level: the DAFH approach provides information related with electron cloud localization and populations while the DRRDM is a true density matrix. To exemplify the theoretical discussion, we present a numerical test example and a simple analytical model that show such features. © 2010 Wiley Periodicals, Inc.
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: Blainq, Luis. Universidad del Pais Vasco - Euskal Herriko Unibertsitatea, Campus Bizkaia;
Fil: Torre, Alicia. Universidad del Pais Vasco - Euskal Herriko Unibertsitatea, Campus Bizkaia;
Materia
Population Analysis
Reduced Density Matrices
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:11336/57189
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Domain-averaged Fermi hole and domain-restricted reduced density matrices: A critical comparisonAlcoba, Diego RicardoBochicchio, Roberto CarlosBlainq, LuisTorre, AliciaPopulation AnalysisReduced Density Matriceshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The knowledge of the properties and the applicability of domain-restricted matrices has provided important advances in the description of molecular electronic distributions. In this work, we perform a critical comparison between two different methods: the domain-averaged Fermi hole (DAFH) approach and the domain-restricted first-order reduced density matrix (DRRDM) one, focusing our study on both physical and mathematical points of view. Our results permit to show that both methods have a markedly different behavior at correlated wave function level: the DAFH approach provides information related with electron cloud localization and populations while the DRRDM is a true density matrix. To exemplify the theoretical discussion, we present a numerical test example and a simple analytical model that show such features. © 2010 Wiley Periodicals, Inc.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: Blainq, Luis. Universidad del Pais Vasco - Euskal Herriko Unibertsitatea, Campus Bizkaia;Fil: Torre, Alicia. Universidad del Pais Vasco - Euskal Herriko Unibertsitatea, Campus Bizkaia;John Wiley & Sons Inc2011-03info: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/11336/57189Alcoba, Diego Ricardo; Bochicchio, Roberto Carlos; Blainq, Luis; Torre, Alicia; Domain-averaged Fermi hole and domain-restricted reduced density matrices: A critical comparison; John Wiley & Sons Inc; International Journal of Quantum Chemistry; 111; 2; 3-2011; 256-2620020-7608CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://onlinelibrary.wiley.com/doi/10.1002/qua.22579/pdfinfo:eu-repo/semantics/altIdentifier/doi/10.1002/qua.22579info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-10T13:07:40Zoai:ri.conicet.gov.ar:11336/57189instacron: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:34982025-09-10 13:07:40.373CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Domain-averaged Fermi hole and domain-restricted reduced density matrices: A critical comparison
title Domain-averaged Fermi hole and domain-restricted reduced density matrices: A critical comparison
spellingShingle Domain-averaged Fermi hole and domain-restricted reduced density matrices: A critical comparison
Alcoba, Diego Ricardo
Population Analysis
Reduced Density Matrices
title_short Domain-averaged Fermi hole and domain-restricted reduced density matrices: A critical comparison
title_full Domain-averaged Fermi hole and domain-restricted reduced density matrices: A critical comparison
title_fullStr Domain-averaged Fermi hole and domain-restricted reduced density matrices: A critical comparison
title_full_unstemmed Domain-averaged Fermi hole and domain-restricted reduced density matrices: A critical comparison
title_sort Domain-averaged Fermi hole and domain-restricted reduced density matrices: A critical comparison
dc.creator.none.fl_str_mv Alcoba, Diego Ricardo
Bochicchio, Roberto Carlos
Blainq, Luis
Torre, Alicia
author Alcoba, Diego Ricardo
author_facet Alcoba, Diego Ricardo
Bochicchio, Roberto Carlos
Blainq, Luis
Torre, Alicia
author_role author
author2 Bochicchio, Roberto Carlos
Blainq, Luis
Torre, Alicia
author2_role author
author
author
dc.subject.none.fl_str_mv Population Analysis
Reduced Density Matrices
topic Population Analysis
Reduced Density Matrices
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 knowledge of the properties and the applicability of domain-restricted matrices has provided important advances in the description of molecular electronic distributions. In this work, we perform a critical comparison between two different methods: the domain-averaged Fermi hole (DAFH) approach and the domain-restricted first-order reduced density matrix (DRRDM) one, focusing our study on both physical and mathematical points of view. Our results permit to show that both methods have a markedly different behavior at correlated wave function level: the DAFH approach provides information related with electron cloud localization and populations while the DRRDM is a true density matrix. To exemplify the theoretical discussion, we present a numerical test example and a simple analytical model that show such features. © 2010 Wiley Periodicals, Inc.
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: Blainq, Luis. Universidad del Pais Vasco - Euskal Herriko Unibertsitatea, Campus Bizkaia;
Fil: Torre, Alicia. Universidad del Pais Vasco - Euskal Herriko Unibertsitatea, Campus Bizkaia;
description The knowledge of the properties and the applicability of domain-restricted matrices has provided important advances in the description of molecular electronic distributions. In this work, we perform a critical comparison between two different methods: the domain-averaged Fermi hole (DAFH) approach and the domain-restricted first-order reduced density matrix (DRRDM) one, focusing our study on both physical and mathematical points of view. Our results permit to show that both methods have a markedly different behavior at correlated wave function level: the DAFH approach provides information related with electron cloud localization and populations while the DRRDM is a true density matrix. To exemplify the theoretical discussion, we present a numerical test example and a simple analytical model that show such features. © 2010 Wiley Periodicals, Inc.
publishDate 2011
dc.date.none.fl_str_mv 2011-03
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/11336/57189
Alcoba, Diego Ricardo; Bochicchio, Roberto Carlos; Blainq, Luis; Torre, Alicia; Domain-averaged Fermi hole and domain-restricted reduced density matrices: A critical comparison; John Wiley & Sons Inc; International Journal of Quantum Chemistry; 111; 2; 3-2011; 256-262
0020-7608
CONICET Digital
CONICET
url http://hdl.handle.net/11336/57189
identifier_str_mv Alcoba, Diego Ricardo; Bochicchio, Roberto Carlos; Blainq, Luis; Torre, Alicia; Domain-averaged Fermi hole and domain-restricted reduced density matrices: A critical comparison; John Wiley & Sons Inc; International Journal of Quantum Chemistry; 111; 2; 3-2011; 256-262
0020-7608
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://onlinelibrary.wiley.com/doi/10.1002/qua.22579/pdf
info:eu-repo/semantics/altIdentifier/doi/10.1002/qua.22579
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
application/pdf
dc.publisher.none.fl_str_mv John Wiley & Sons Inc
publisher.none.fl_str_mv John Wiley & Sons Inc
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 12.993085

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