Note: Energy convexity and density matrices in molecular systems

Autores
Bochicchio, Roberto Carlos; Rial, Diego Fernando
Año de publicación
2012
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
A novel appropriate definition for the density matrix for an interacting Coulombic driven atomic or molecular system with non-integer number of particles is given. Our approach leads to a direct derivation of the proposal reported by Perdew et al. [Phys. Rev. Lett. 49, 1691 (1982)]10.1103/PhysRevLett.49.1691 and points out its suitability and perspective advances.
Fil: Bochicchio, Roberto Carlos. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Rial, Diego Fernando. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Investigaciones Matemáticas "Luis A. Santaló". Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Investigaciones Matemáticas "Luis A. Santaló"; Argentina
Materia
Density functional theory
Inequalities
Ground states
Lead
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:11336/19956
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/19956
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Note: Energy convexity and density matrices in molecular systemsBochicchio, Roberto CarlosRial, Diego FernandoDensity functional theoryInequalitiesGround statesLeadhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1A novel appropriate definition for the density matrix for an interacting Coulombic driven atomic or molecular system with non-integer number of particles is given. Our approach leads to a direct derivation of the proposal reported by Perdew et al. [Phys. Rev. Lett. 49, 1691 (1982)]10.1103/PhysRevLett.49.1691 and points out its suitability and perspective advances.Fil: Bochicchio, Roberto Carlos. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Rial, Diego Fernando. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Investigaciones Matemáticas "Luis A. Santaló". Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Investigaciones Matemáticas "Luis A. Santaló"; ArgentinaAmerican Institute of Physics2012-12info: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/11336/19956Bochicchio, Roberto Carlos; Rial, Diego Fernando; Note: Energy convexity and density matrices in molecular systems; American Institute of Physics; Journal of Chemical Physics; 137; 12-2012; 1-2; 2261010021-9606CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1063/1.4771955info:eu-repo/semantics/altIdentifier/url/http://aip.scitation.org/doi/10.1063/1.4771955info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T15:42:20Zoai:ri.conicet.gov.ar:11336/19956instacron: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:34982025-10-15 15:42:20.52CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Note: Energy convexity and density matrices in molecular systems
title Note: Energy convexity and density matrices in molecular systems
spellingShingle Note: Energy convexity and density matrices in molecular systems
Bochicchio, Roberto Carlos
Density functional theory
Inequalities
Ground states
Lead
title_short Note: Energy convexity and density matrices in molecular systems
title_full Note: Energy convexity and density matrices in molecular systems
title_fullStr Note: Energy convexity and density matrices in molecular systems
title_full_unstemmed Note: Energy convexity and density matrices in molecular systems
title_sort Note: Energy convexity and density matrices in molecular systems
dc.creator.none.fl_str_mv Bochicchio, Roberto Carlos
Rial, Diego Fernando
author Bochicchio, Roberto Carlos
author_facet Bochicchio, Roberto Carlos
Rial, Diego Fernando
author_role author
author2 Rial, Diego Fernando
author2_role author
dc.subject.none.fl_str_mv Density functional theory
Inequalities
Ground states
Lead
topic Density functional theory
Inequalities
Ground states
Lead
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv A novel appropriate definition for the density matrix for an interacting Coulombic driven atomic or molecular system with non-integer number of particles is given. Our approach leads to a direct derivation of the proposal reported by Perdew et al. [Phys. Rev. Lett. 49, 1691 (1982)]10.1103/PhysRevLett.49.1691 and points out its suitability and perspective advances.
Fil: Bochicchio, Roberto Carlos. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Rial, Diego Fernando. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Investigaciones Matemáticas "Luis A. Santaló". Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Investigaciones Matemáticas "Luis A. Santaló"; Argentina
description A novel appropriate definition for the density matrix for an interacting Coulombic driven atomic or molecular system with non-integer number of particles is given. Our approach leads to a direct derivation of the proposal reported by Perdew et al. [Phys. Rev. Lett. 49, 1691 (1982)]10.1103/PhysRevLett.49.1691 and points out its suitability and perspective advances.
publishDate 2012
dc.date.none.fl_str_mv 2012-12
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/11336/19956
Bochicchio, Roberto Carlos; Rial, Diego Fernando; Note: Energy convexity and density matrices in molecular systems; American Institute of Physics; Journal of Chemical Physics; 137; 12-2012; 1-2; 226101
0021-9606
CONICET Digital
CONICET
url http://hdl.handle.net/11336/19956
identifier_str_mv Bochicchio, Roberto Carlos; Rial, Diego Fernando; Note: Energy convexity and density matrices in molecular systems; American Institute of Physics; Journal of Chemical Physics; 137; 12-2012; 1-2; 226101
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/10.1063/1.4771955
info:eu-repo/semantics/altIdentifier/url/http://aip.scitation.org/doi/10.1063/1.4771955
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 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 13.22299

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