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
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/19956
Ver los metadatos del registro completo
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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 Técnicas2025-09-29T10:44:04Zoai: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:34982025-09-29 10:44:05.148CONICET 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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1844614477331300352 |
score |
13.070432 |