Energy dependence with the number of particles: Density and reduced density matrices functionals

Autores
Miranda Quintana, Ramón A.; Bochicchio, Roberto Carlos
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The energy of a physical domain within a molecular system considered as a quantum open system is analyzed as a functional of the electron distribution dependence with the number of particles. Our attention is focused upon the constrained-search functionals of the electron density, the 1- and 2-reduced density matrices (1-, 2-RDMs) for grand-canonical states. It is shown that functionals of the 2-RDM depend on the number of particles if the ground state energy is not a convex function of them.
Fil: Miranda Quintana, Ramón A.. Universidad de la Habana; Cuba
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
Materia
Density Functionals
Non Interger Number Bof Particles
Reduced Density Matrices
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/17926
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Energy dependence with the number of particles: Density and reduced density matrices functionalsMiranda Quintana, Ramón A.Bochicchio, Roberto CarlosDensity FunctionalsNon Interger Number Bof ParticlesReduced Density Matriceshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The energy of a physical domain within a molecular system considered as a quantum open system is analyzed as a functional of the electron distribution dependence with the number of particles. Our attention is focused upon the constrained-search functionals of the electron density, the 1- and 2-reduced density matrices (1-, 2-RDMs) for grand-canonical states. It is shown that functionals of the 2-RDM depend on the number of particles if the ground state energy is not a convex function of them.Fil: Miranda Quintana, Ramón A.. Universidad de la Habana; CubaFil: 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; ArgentinaElsevier Science2014-02info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/17926Miranda Quintana, Ramón A.; Bochicchio, Roberto Carlos; Energy dependence with the number of particles: Density and reduced density matrices functionals; Elsevier Science; Chemical Physics Letters; 593; 2-2014; 35-390009-2614enginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.cplett.2013.12.071info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0009261413015595?via%3Dihubinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-11-12T09:58:12Zoai:ri.conicet.gov.ar:11336/17926instacron: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:34982025-11-12 09:58:12.559CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Energy dependence with the number of particles: Density and reduced density matrices functionals
title Energy dependence with the number of particles: Density and reduced density matrices functionals
spellingShingle Energy dependence with the number of particles: Density and reduced density matrices functionals
Miranda Quintana, Ramón A.
Density Functionals
Non Interger Number Bof Particles
Reduced Density Matrices
title_short Energy dependence with the number of particles: Density and reduced density matrices functionals
title_full Energy dependence with the number of particles: Density and reduced density matrices functionals
title_fullStr Energy dependence with the number of particles: Density and reduced density matrices functionals
title_full_unstemmed Energy dependence with the number of particles: Density and reduced density matrices functionals
title_sort Energy dependence with the number of particles: Density and reduced density matrices functionals
dc.creator.none.fl_str_mv Miranda Quintana, Ramón A.
Bochicchio, Roberto Carlos
author Miranda Quintana, Ramón A.
author_facet Miranda Quintana, Ramón A.
Bochicchio, Roberto Carlos
author_role author
author2 Bochicchio, Roberto Carlos
author2_role author
dc.subject.none.fl_str_mv Density Functionals
Non Interger Number Bof Particles
Reduced Density Matrices
topic Density Functionals
Non Interger Number Bof Particles
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 energy of a physical domain within a molecular system considered as a quantum open system is analyzed as a functional of the electron distribution dependence with the number of particles. Our attention is focused upon the constrained-search functionals of the electron density, the 1- and 2-reduced density matrices (1-, 2-RDMs) for grand-canonical states. It is shown that functionals of the 2-RDM depend on the number of particles if the ground state energy is not a convex function of them.
Fil: Miranda Quintana, Ramón A.. Universidad de la Habana; Cuba
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
description The energy of a physical domain within a molecular system considered as a quantum open system is analyzed as a functional of the electron distribution dependence with the number of particles. Our attention is focused upon the constrained-search functionals of the electron density, the 1- and 2-reduced density matrices (1-, 2-RDMs) for grand-canonical states. It is shown that functionals of the 2-RDM depend on the number of particles if the ground state energy is not a convex function of them.
publishDate 2014
dc.date.none.fl_str_mv 2014-02
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/11336/17926
Miranda Quintana, Ramón A.; Bochicchio, Roberto Carlos; Energy dependence with the number of particles: Density and reduced density matrices functionals; Elsevier Science; Chemical Physics Letters; 593; 2-2014; 35-39
0009-2614
url http://hdl.handle.net/11336/17926
identifier_str_mv Miranda Quintana, Ramón A.; Bochicchio, Roberto Carlos; Energy dependence with the number of particles: Density and reduced density matrices functionals; Elsevier Science; Chemical Physics Letters; 593; 2-2014; 35-39
0009-2614
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1016/j.cplett.2013.12.071
info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0009261413015595?via%3Dihub
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier Science
publisher.none.fl_str_mv Elsevier Science
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
_version_ 1848598400503644160
score 13.24909

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