Optimized solution procedure of the G-particle-hole hypervirial equation for multiplets: Application to doublet and triplet states

Autores
Alcoba, Diego Ricardo; Valdemoro, Carmela; Tel, Luis M.; Pérez-Romero, Encarnación; Oña, Ofelia Beatriz
Año de publicación
2011
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Highly accurate descriptions of the correlated electronic structure of atoms and molecules in singlet states have recently been directly obtained within the framework of the G-particle-hole hypervirial (GHV) equation method, without any reference to the wave function [Int. J. Quantum Chem. 2009, 109, 3170; ibid. 2011, 111, 245]. Here, the GHV method is optimized and applied to the direct study of doublet and triplet atomic and molecular states. A new set of spin-representability conditions for triplet states has been derived and is also reported here. The results obtained with this optimized version of the GHV method are compared with those yielded by several standard wave function methods. This analysis shows that the GHV energies are more accurate than those obtained with a single-double excitation configuration interaction as well as with a coupled-cluster singles and doubles treatment. Moreover, the resulting 2-body matrices closely satisfy a set of stringent N- and spin-representability conditions. © 2011 American Chemical Society.
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: Valdemoro, Carmela. Csic - Instituto de Fisica Fundamental (iff);
Fil: Tel, Luis M.. Universidad de Salamanca; España
Fil: Pérez-Romero, Encarnación. Universidad de Salamanca; España
Fil: Oña, Ofelia Beatriz. Universidad de Buenos Aires; Argentina. 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
Materia
G-Particle-Hole Hypervirial
Doublet And Triplet States
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:11336/57170
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Optimized solution procedure of the G-particle-hole hypervirial equation for multiplets: Application to doublet and triplet statesAlcoba, Diego RicardoValdemoro, CarmelaTel, Luis M.Pérez-Romero, EncarnaciónOña, Ofelia BeatrizG-Particle-Hole HypervirialDoublet And Triplet Stateshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1Highly accurate descriptions of the correlated electronic structure of atoms and molecules in singlet states have recently been directly obtained within the framework of the G-particle-hole hypervirial (GHV) equation method, without any reference to the wave function [Int. J. Quantum Chem. 2009, 109, 3170; ibid. 2011, 111, 245]. Here, the GHV method is optimized and applied to the direct study of doublet and triplet atomic and molecular states. A new set of spin-representability conditions for triplet states has been derived and is also reported here. The results obtained with this optimized version of the GHV method are compared with those yielded by several standard wave function methods. This analysis shows that the GHV energies are more accurate than those obtained with a single-double excitation configuration interaction as well as with a coupled-cluster singles and doubles treatment. Moreover, the resulting 2-body matrices closely satisfy a set of stringent N- and spin-representability conditions. © 2011 American Chemical Society.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; ArgentinaFil: Valdemoro, Carmela. Csic - Instituto de Fisica Fundamental (iff);Fil: Tel, Luis M.. Universidad de Salamanca; EspañaFil: Pérez-Romero, Encarnación. Universidad de Salamanca; EspañaFil: Oña, Ofelia Beatriz. Universidad de Buenos Aires; Argentina. 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; ArgentinaAmerican Chemical Society2011-01info: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/11336/57170Alcoba, Diego Ricardo; Valdemoro, Carmela; Tel, Luis M.; Pérez-Romero, Encarnación; Oña, Ofelia Beatriz; Optimized solution procedure of the G-particle-hole hypervirial equation for multiplets: Application to doublet and triplet states; American Chemical Society; Journal of Physical Chemistry A; 115; 12; 1-2011; 2599-26061089-5639CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1021/jp109018tinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:27:43Zoai:ri.conicet.gov.ar:11336/57170instacron: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 10:27:43.81CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Optimized solution procedure of the G-particle-hole hypervirial equation for multiplets: Application to doublet and triplet states
title Optimized solution procedure of the G-particle-hole hypervirial equation for multiplets: Application to doublet and triplet states
spellingShingle Optimized solution procedure of the G-particle-hole hypervirial equation for multiplets: Application to doublet and triplet states
Alcoba, Diego Ricardo
G-Particle-Hole Hypervirial
Doublet And Triplet States
title_short Optimized solution procedure of the G-particle-hole hypervirial equation for multiplets: Application to doublet and triplet states
title_full Optimized solution procedure of the G-particle-hole hypervirial equation for multiplets: Application to doublet and triplet states
title_fullStr Optimized solution procedure of the G-particle-hole hypervirial equation for multiplets: Application to doublet and triplet states
title_full_unstemmed Optimized solution procedure of the G-particle-hole hypervirial equation for multiplets: Application to doublet and triplet states
title_sort Optimized solution procedure of the G-particle-hole hypervirial equation for multiplets: Application to doublet and triplet states
dc.creator.none.fl_str_mv Alcoba, Diego Ricardo
Valdemoro, Carmela
Tel, Luis M.
Pérez-Romero, Encarnación
Oña, Ofelia Beatriz
author Alcoba, Diego Ricardo
author_facet Alcoba, Diego Ricardo
Valdemoro, Carmela
Tel, Luis M.
Pérez-Romero, Encarnación
Oña, Ofelia Beatriz
author_role author
author2 Valdemoro, Carmela
Tel, Luis M.
Pérez-Romero, Encarnación
Oña, Ofelia Beatriz
author2_role author
author
author
author
dc.subject.none.fl_str_mv G-Particle-Hole Hypervirial
Doublet And Triplet States
topic G-Particle-Hole Hypervirial
Doublet And Triplet States
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Highly accurate descriptions of the correlated electronic structure of atoms and molecules in singlet states have recently been directly obtained within the framework of the G-particle-hole hypervirial (GHV) equation method, without any reference to the wave function [Int. J. Quantum Chem. 2009, 109, 3170; ibid. 2011, 111, 245]. Here, the GHV method is optimized and applied to the direct study of doublet and triplet atomic and molecular states. A new set of spin-representability conditions for triplet states has been derived and is also reported here. The results obtained with this optimized version of the GHV method are compared with those yielded by several standard wave function methods. This analysis shows that the GHV energies are more accurate than those obtained with a single-double excitation configuration interaction as well as with a coupled-cluster singles and doubles treatment. Moreover, the resulting 2-body matrices closely satisfy a set of stringent N- and spin-representability conditions. © 2011 American Chemical Society.
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: Valdemoro, Carmela. Csic - Instituto de Fisica Fundamental (iff);
Fil: Tel, Luis M.. Universidad de Salamanca; España
Fil: Pérez-Romero, Encarnación. Universidad de Salamanca; España
Fil: Oña, Ofelia Beatriz. Universidad de Buenos Aires; Argentina. 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
description Highly accurate descriptions of the correlated electronic structure of atoms and molecules in singlet states have recently been directly obtained within the framework of the G-particle-hole hypervirial (GHV) equation method, without any reference to the wave function [Int. J. Quantum Chem. 2009, 109, 3170; ibid. 2011, 111, 245]. Here, the GHV method is optimized and applied to the direct study of doublet and triplet atomic and molecular states. A new set of spin-representability conditions for triplet states has been derived and is also reported here. The results obtained with this optimized version of the GHV method are compared with those yielded by several standard wave function methods. This analysis shows that the GHV energies are more accurate than those obtained with a single-double excitation configuration interaction as well as with a coupled-cluster singles and doubles treatment. Moreover, the resulting 2-body matrices closely satisfy a set of stringent N- and spin-representability conditions. © 2011 American Chemical Society.
publishDate 2011
dc.date.none.fl_str_mv 2011-01
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/11336/57170
Alcoba, Diego Ricardo; Valdemoro, Carmela; Tel, Luis M.; Pérez-Romero, Encarnación; Oña, Ofelia Beatriz; Optimized solution procedure of the G-particle-hole hypervirial equation for multiplets: Application to doublet and triplet states; American Chemical Society; Journal of Physical Chemistry A; 115; 12; 1-2011; 2599-2606
1089-5639
CONICET Digital
CONICET
url http://hdl.handle.net/11336/57170
identifier_str_mv Alcoba, Diego Ricardo; Valdemoro, Carmela; Tel, Luis M.; Pérez-Romero, Encarnación; Oña, Ofelia Beatriz; Optimized solution procedure of the G-particle-hole hypervirial equation for multiplets: Application to doublet and triplet states; American Chemical Society; Journal of Physical Chemistry A; 115; 12; 1-2011; 2599-2606
1089-5639
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1021/jp109018t
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 Chemical Society
publisher.none.fl_str_mv American Chemical Society
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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