Communication: Reduced density matrices in molecular systems: Grand-canonical electron states

Autores
Bochicchio, Roberto Carlos; Miranda Quintana, Ramón A.; Rial, Diego Fernando
Año de publicación
2013
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Grand-canonical like descriptions of many electron atomic and molecular open systems which are characterized by a non-integer number of electrons are presented. Their associated reduced density matrices (RDMs) are obtained by introducing the contracting mapping for this type of distributions. It is shown that there is loss of information when connecting RDMs of different order by partial contractions. The energy convexity property of these systems simplifies the description. Consequently, this formulation opens the possibility to a new look for chemical descriptors such as chemical potential and reactivity among others. Examples are presented to discuss the theoretical aspects of this work.
Fil: Bochicchio, Roberto Carlos. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina
Fil: Miranda Quintana, Ramón A.. Universidad de La Habana; Cuba
Fil: Rial, Diego Fernando. Consejo Nacional de Investigaciones Cientificas y Tecnicas. Oficina de Coordinacion Administrativa Ciudad Universitaria. Instituto de Investigaciones Matematicas;
Materia
Grand-Canonical
Open Systems
Hartree-Fock
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:11336/2832
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/2832
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Communication: Reduced density matrices in molecular systems: Grand-canonical electron statesBochicchio, Roberto CarlosMiranda Quintana, Ramón A.Rial, Diego FernandoGrand-CanonicalOpen SystemsHartree-Fockhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1Grand-canonical like descriptions of many electron atomic and molecular open systems which are characterized by a non-integer number of electrons are presented. Their associated reduced density matrices (RDMs) are obtained by introducing the contracting mapping for this type of distributions. It is shown that there is loss of information when connecting RDMs of different order by partial contractions. The energy convexity property of these systems simplifies the description. Consequently, this formulation opens the possibility to a new look for chemical descriptors such as chemical potential and reactivity among others. Examples are presented to discuss the theoretical aspects of this work.Fil: Bochicchio, Roberto Carlos. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; ArgentinaFil: Miranda Quintana, Ramón A.. Universidad de La Habana; CubaFil: Rial, Diego Fernando. Consejo Nacional de Investigaciones Cientificas y Tecnicas. Oficina de Coordinacion Administrativa Ciudad Universitaria. Instituto de Investigaciones Matematicas;American Institute of Physics2013-11info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/2832Bochicchio, Roberto Carlos; Miranda Quintana, Ramón A.; Rial, Diego Fernando; Communication: Reduced density matrices in molecular systems: Grand-canonical electron states; American Institute of Physics; Journal of Chemical Physics; 139; 19; 11-2013; 1-50021-9606enginfo:eu-repo/semantics/altIdentifier/doi/10.1063/1.4832495info:eu-repo/semantics/altIdentifier/url/http://scitation.aip.org/content/aip/journal/jcp/139/19/10.1063/1.4832495info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:04:48Zoai:ri.conicet.gov.ar:11336/2832instacron: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 10:04:48.449CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Communication: Reduced density matrices in molecular systems: Grand-canonical electron states
title Communication: Reduced density matrices in molecular systems: Grand-canonical electron states
spellingShingle Communication: Reduced density matrices in molecular systems: Grand-canonical electron states
Bochicchio, Roberto Carlos
Grand-Canonical
Open Systems
Hartree-Fock
title_short Communication: Reduced density matrices in molecular systems: Grand-canonical electron states
title_full Communication: Reduced density matrices in molecular systems: Grand-canonical electron states
title_fullStr Communication: Reduced density matrices in molecular systems: Grand-canonical electron states
title_full_unstemmed Communication: Reduced density matrices in molecular systems: Grand-canonical electron states
title_sort Communication: Reduced density matrices in molecular systems: Grand-canonical electron states
dc.creator.none.fl_str_mv Bochicchio, Roberto Carlos
Miranda Quintana, Ramón A.
Rial, Diego Fernando
author Bochicchio, Roberto Carlos
author_facet Bochicchio, Roberto Carlos
Miranda Quintana, Ramón A.
Rial, Diego Fernando
author_role author
author2 Miranda Quintana, Ramón A.
Rial, Diego Fernando
author2_role author
author
dc.subject.none.fl_str_mv Grand-Canonical
Open Systems
Hartree-Fock
topic Grand-Canonical
Open Systems
Hartree-Fock
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Grand-canonical like descriptions of many electron atomic and molecular open systems which are characterized by a non-integer number of electrons are presented. Their associated reduced density matrices (RDMs) are obtained by introducing the contracting mapping for this type of distributions. It is shown that there is loss of information when connecting RDMs of different order by partial contractions. The energy convexity property of these systems simplifies the description. Consequently, this formulation opens the possibility to a new look for chemical descriptors such as chemical potential and reactivity among others. Examples are presented to discuss the theoretical aspects of this work.
Fil: Bochicchio, Roberto Carlos. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina
Fil: Miranda Quintana, Ramón A.. Universidad de La Habana; Cuba
Fil: Rial, Diego Fernando. Consejo Nacional de Investigaciones Cientificas y Tecnicas. Oficina de Coordinacion Administrativa Ciudad Universitaria. Instituto de Investigaciones Matematicas;
description Grand-canonical like descriptions of many electron atomic and molecular open systems which are characterized by a non-integer number of electrons are presented. Their associated reduced density matrices (RDMs) are obtained by introducing the contracting mapping for this type of distributions. It is shown that there is loss of information when connecting RDMs of different order by partial contractions. The energy convexity property of these systems simplifies the description. Consequently, this formulation opens the possibility to a new look for chemical descriptors such as chemical potential and reactivity among others. Examples are presented to discuss the theoretical aspects of this work.
publishDate 2013
dc.date.none.fl_str_mv 2013-11
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/11336/2832
Bochicchio, Roberto Carlos; Miranda Quintana, Ramón A.; Rial, Diego Fernando; Communication: Reduced density matrices in molecular systems: Grand-canonical electron states; American Institute of Physics; Journal of Chemical Physics; 139; 19; 11-2013; 1-5
0021-9606
url http://hdl.handle.net/11336/2832
identifier_str_mv Bochicchio, Roberto Carlos; Miranda Quintana, Ramón A.; Rial, Diego Fernando; Communication: Reduced density matrices in molecular systems: Grand-canonical electron states; American Institute of Physics; Journal of Chemical Physics; 139; 19; 11-2013; 1-5
0021-9606
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1063/1.4832495
info:eu-repo/semantics/altIdentifier/url/http://scitation.aip.org/content/aip/journal/jcp/139/19/10.1063/1.4832495
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
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 13.070432

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