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
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/146098
Ver los metadatos del registro completo
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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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1846782361539182592 |
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12.982451 |