Variational determination of the two-electron reduced density matrix within the doubly occupied configuration interaction scheme: An extension to the study of open-shell systems

Autores
Oña, Ofelia Beatriz; Torre, Alicia; Lain, Luis; Alcoba, Diego Ricardo; Ríos, Elías Daniel; Massaccesi, Gustavo Ernesto
Año de publicación
2020
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
This work proposes to describe open-shell molecules or radicals using the framework of the doubly occupied configuration interaction (DOCI) treatments, so far limited to closed-shell system studies. The proposal is based on considering molecular systems in singlet states generated by adding extra hydrogen atoms located at infinite distance from the target radical system. The energy of this radical is obtained by subtracting the energies of the dissociated hydrogen atoms from that provided by the two-electron reduced density matrix corresponding to the singlet state system in the DOCI space, which is variationally calculated by imposing a set of N-representability conditions. This method is numerically assessed by describing potential energy curves and reduced density matrices in selected ionic and neutral open-shell systems in the doublet spin symmetry ground state.
Fil: Oña, Ofelia Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Fil: Torre, Alicia. Universidad del País Vasco; España
Fil: Lain, Luis. Universidad del País Vasco; España
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: Ríos, Elías Daniel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Fil: Massaccesi, Gustavo Ernesto. Universidad de Buenos Aires; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Materia
DENSITY MATRIX
DOCI
N-REPRESENTABILITY
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:11336/146098

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spelling Variational determination of the two-electron reduced density matrix within the doubly occupied configuration interaction scheme: An extension to the study of open-shell systemsOña, Ofelia BeatrizTorre, AliciaLain, LuisAlcoba, Diego RicardoRíos, Elías DanielMassaccesi, Gustavo ErnestoDENSITY MATRIXDOCIN-REPRESENTABILITYhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1This work proposes to describe open-shell molecules or radicals using the framework of the doubly occupied configuration interaction (DOCI) treatments, so far limited to closed-shell system studies. The proposal is based on considering molecular systems in singlet states generated by adding extra hydrogen atoms located at infinite distance from the target radical system. The energy of this radical is obtained by subtracting the energies of the dissociated hydrogen atoms from that provided by the two-electron reduced density matrix corresponding to the singlet state system in the DOCI space, which is variationally calculated by imposing a set of N-representability conditions. This method is numerically assessed by describing potential energy curves and reduced density matrices in selected ionic and neutral open-shell systems in the doublet spin symmetry ground state.Fil: Oña, Ofelia Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; ArgentinaFil: Torre, Alicia. Universidad del País Vasco; EspañaFil: Lain, Luis. Universidad del País Vasco; EspañaFil: 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: Ríos, Elías Daniel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; ArgentinaFil: Massaccesi, Gustavo Ernesto. Universidad de Buenos Aires; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaAmerican Institute of Physics2020-08info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/146098Oña, Ofelia Beatriz; Torre, Alicia; Lain, Luis; Alcoba, Diego Ricardo; Ríos, Elías Daniel; et al.; Variational determination of the two-electron reduced density matrix within the doubly occupied configuration interaction scheme: An extension to the study of open-shell systems; American Institute of Physics; Journal of Chemical Physics; 153; 8; 8-2020; 84101-841120021-9606CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://aip.scitation.org/doi/10.1063/5.0020581info:eu-repo/semantics/altIdentifier/doi/10.1063/5.0020581info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T12:02:30Zoai:ri.conicet.gov.ar:11336/146098instacron: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:34982025-10-22 12:02:30.542CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Variational determination of the two-electron reduced density matrix within the doubly occupied configuration interaction scheme: An extension to the study of open-shell systems
title Variational determination of the two-electron reduced density matrix within the doubly occupied configuration interaction scheme: An extension to the study of open-shell systems
spellingShingle Variational determination of the two-electron reduced density matrix within the doubly occupied configuration interaction scheme: An extension to the study of open-shell systems
Oña, Ofelia Beatriz
DENSITY MATRIX
DOCI
N-REPRESENTABILITY
title_short Variational determination of the two-electron reduced density matrix within the doubly occupied configuration interaction scheme: An extension to the study of open-shell systems
title_full Variational determination of the two-electron reduced density matrix within the doubly occupied configuration interaction scheme: An extension to the study of open-shell systems
title_fullStr Variational determination of the two-electron reduced density matrix within the doubly occupied configuration interaction scheme: An extension to the study of open-shell systems
title_full_unstemmed Variational determination of the two-electron reduced density matrix within the doubly occupied configuration interaction scheme: An extension to the study of open-shell systems
title_sort Variational determination of the two-electron reduced density matrix within the doubly occupied configuration interaction scheme: An extension to the study of open-shell systems
dc.creator.none.fl_str_mv Oña, Ofelia Beatriz
Torre, Alicia
Lain, Luis
Alcoba, Diego Ricardo
Ríos, Elías Daniel
Massaccesi, Gustavo Ernesto
author Oña, Ofelia Beatriz
author_facet Oña, Ofelia Beatriz
Torre, Alicia
Lain, Luis
Alcoba, Diego Ricardo
Ríos, Elías Daniel
Massaccesi, Gustavo Ernesto
author_role author
author2 Torre, Alicia
Lain, Luis
Alcoba, Diego Ricardo
Ríos, Elías Daniel
Massaccesi, Gustavo Ernesto
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv DENSITY MATRIX
DOCI
N-REPRESENTABILITY
topic DENSITY MATRIX
DOCI
N-REPRESENTABILITY
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv This work proposes to describe open-shell molecules or radicals using the framework of the doubly occupied configuration interaction (DOCI) treatments, so far limited to closed-shell system studies. The proposal is based on considering molecular systems in singlet states generated by adding extra hydrogen atoms located at infinite distance from the target radical system. The energy of this radical is obtained by subtracting the energies of the dissociated hydrogen atoms from that provided by the two-electron reduced density matrix corresponding to the singlet state system in the DOCI space, which is variationally calculated by imposing a set of N-representability conditions. This method is numerically assessed by describing potential energy curves and reduced density matrices in selected ionic and neutral open-shell systems in the doublet spin symmetry ground state.
Fil: Oña, Ofelia Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Fil: Torre, Alicia. Universidad del País Vasco; España
Fil: Lain, Luis. Universidad del País Vasco; España
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: Ríos, Elías Daniel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Fil: Massaccesi, Gustavo Ernesto. Universidad de Buenos Aires; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
description This work proposes to describe open-shell molecules or radicals using the framework of the doubly occupied configuration interaction (DOCI) treatments, so far limited to closed-shell system studies. The proposal is based on considering molecular systems in singlet states generated by adding extra hydrogen atoms located at infinite distance from the target radical system. The energy of this radical is obtained by subtracting the energies of the dissociated hydrogen atoms from that provided by the two-electron reduced density matrix corresponding to the singlet state system in the DOCI space, which is variationally calculated by imposing a set of N-representability conditions. This method is numerically assessed by describing potential energy curves and reduced density matrices in selected ionic and neutral open-shell systems in the doublet spin symmetry ground state.
publishDate 2020
dc.date.none.fl_str_mv 2020-08
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/11336/146098
Oña, Ofelia Beatriz; Torre, Alicia; Lain, Luis; Alcoba, Diego Ricardo; Ríos, Elías Daniel; et al.; Variational determination of the two-electron reduced density matrix within the doubly occupied configuration interaction scheme: An extension to the study of open-shell systems; American Institute of Physics; Journal of Chemical Physics; 153; 8; 8-2020; 84101-84112
0021-9606
CONICET Digital
CONICET
url http://hdl.handle.net/11336/146098
identifier_str_mv Oña, Ofelia Beatriz; Torre, Alicia; Lain, Luis; Alcoba, Diego Ricardo; Ríos, Elías Daniel; et al.; Variational determination of the two-electron reduced density matrix within the doubly occupied configuration interaction scheme: An extension to the study of open-shell systems; American Institute of Physics; Journal of Chemical Physics; 153; 8; 8-2020; 84101-84112
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/url/https://aip.scitation.org/doi/10.1063/5.0020581
info:eu-repo/semantics/altIdentifier/doi/10.1063/5.0020581
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
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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