Symmetry- Adapted Formulation Of The Combined G-Particle-Hole Hypervirial Equation And Hermitian Operator Method

Autores
Alcoba, Diego Ricardo; Massaccesi, Gustavo Ernesto; Oña, Ofelia Beatriz; Torres Vega, Juan Jose; Lain, Luis; Torre, Alicia
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
High accuracy energies of low-lying excited states, in molecular systems,have been determined by means of a procedure which combines the G-particle-holehypervirial (GHV) equation method (Alcoba et al. in Int J Quantum Chem 109:3178,2009) and the Hermitian operator (HO) one (Bouten et al. in Nucl Phys A 202:127,1973). This work reports a suitable strategy to introduce the point group symmetrywithin the framework of the combined GHV-HO method, which leads to an improve-ment of the computational efficiency. The resulting symmetry-adapted formulation has been applied to illustrate the computer timings and the hardware requirements inselected chemical systems of several geometries. The new formulation is used to studythe low-lying excited states torsional potentials in the ethylene molecule.
Fil: Alcoba, Diego Ricardo. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; 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
Fil: Massaccesi, Gustavo Ernesto. Universidad de Buenos Aires; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
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: Torres Vega, Juan Jose. Universidad Andrés Bello; Chile
Fil: Lain, Luis. Universidad del País Vasco; España
Fil: Torre, Alicia. Universidad del País Vasco; España
Materia
G-Particle-Hole Matrix
Reduced Density Matrix
Hypervirial of Theg-Particle-Hole Operator
Hermitian Operator Method
Point Group Symmetry
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:11336/32275
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/32275
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Symmetry- Adapted Formulation Of The Combined G-Particle-Hole Hypervirial Equation And Hermitian Operator MethodAlcoba, Diego RicardoMassaccesi, Gustavo ErnestoOña, Ofelia BeatrizTorres Vega, Juan JoseLain, LuisTorre, AliciaG-Particle-Hole MatrixReduced Density MatrixHypervirial of Theg-Particle-Hole OperatorHermitian Operator MethodPoint Group Symmetryhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1High accuracy energies of low-lying excited states, in molecular systems,have been determined by means of a procedure which combines the G-particle-holehypervirial (GHV) equation method (Alcoba et al. in Int J Quantum Chem 109:3178,2009) and the Hermitian operator (HO) one (Bouten et al. in Nucl Phys A 202:127,1973). This work reports a suitable strategy to introduce the point group symmetrywithin the framework of the combined GHV-HO method, which leads to an improve-ment of the computational efficiency. The resulting symmetry-adapted formulation has been applied to illustrate the computer timings and the hardware requirements inselected chemical systems of several geometries. The new formulation is used to studythe low-lying excited states torsional potentials in the ethylene molecule.Fil: Alcoba, Diego Ricardo. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; 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; ArgentinaFil: Massaccesi, Gustavo Ernesto. Universidad de Buenos Aires; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: 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: Torres Vega, Juan Jose. Universidad Andrés Bello; ChileFil: Lain, Luis. Universidad del País Vasco; EspañaFil: Torre, Alicia. Universidad del País Vasco; EspañaSpringer2014-08info: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/11336/32275Torre, Alicia; Lain, Luis; Torres Vega, Juan Jose; Oña, Ofelia Beatriz; Massaccesi, Gustavo Ernesto; Alcoba, Diego Ricardo; et al.; Symmetry- Adapted Formulation Of The Combined G-Particle-Hole Hypervirial Equation And Hermitian Operator Method; Springer; Journal of Mathematical Chemistry; 52; 7; 8-2014; 1794-18060259-9791CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1007/s10910-014-0346-9info:eu-repo/semantics/altIdentifier/url/https://link.springer.com/article/10.1007%2Fs10910-014-0346-9info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-10T13:11:00Zoai:ri.conicet.gov.ar:11336/32275instacron: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:34982025-09-10 13:11:00.832CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Symmetry- Adapted Formulation Of The Combined G-Particle-Hole Hypervirial Equation And Hermitian Operator Method
title Symmetry- Adapted Formulation Of The Combined G-Particle-Hole Hypervirial Equation And Hermitian Operator Method
spellingShingle Symmetry- Adapted Formulation Of The Combined G-Particle-Hole Hypervirial Equation And Hermitian Operator Method
Alcoba, Diego Ricardo
G-Particle-Hole Matrix
Reduced Density Matrix
Hypervirial of Theg-Particle-Hole Operator
Hermitian Operator Method
Point Group Symmetry
title_short Symmetry- Adapted Formulation Of The Combined G-Particle-Hole Hypervirial Equation And Hermitian Operator Method
title_full Symmetry- Adapted Formulation Of The Combined G-Particle-Hole Hypervirial Equation And Hermitian Operator Method
title_fullStr Symmetry- Adapted Formulation Of The Combined G-Particle-Hole Hypervirial Equation And Hermitian Operator Method
title_full_unstemmed Symmetry- Adapted Formulation Of The Combined G-Particle-Hole Hypervirial Equation And Hermitian Operator Method
title_sort Symmetry- Adapted Formulation Of The Combined G-Particle-Hole Hypervirial Equation And Hermitian Operator Method
dc.creator.none.fl_str_mv Alcoba, Diego Ricardo
Massaccesi, Gustavo Ernesto
Oña, Ofelia Beatriz
Torres Vega, Juan Jose
Lain, Luis
Torre, Alicia
author Alcoba, Diego Ricardo
author_facet Alcoba, Diego Ricardo
Massaccesi, Gustavo Ernesto
Oña, Ofelia Beatriz
Torres Vega, Juan Jose
Lain, Luis
Torre, Alicia
author_role author
author2 Massaccesi, Gustavo Ernesto
Oña, Ofelia Beatriz
Torres Vega, Juan Jose
Lain, Luis
Torre, Alicia
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv G-Particle-Hole Matrix
Reduced Density Matrix
Hypervirial of Theg-Particle-Hole Operator
Hermitian Operator Method
Point Group Symmetry
topic G-Particle-Hole Matrix
Reduced Density Matrix
Hypervirial of Theg-Particle-Hole Operator
Hermitian Operator Method
Point Group Symmetry
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv High accuracy energies of low-lying excited states, in molecular systems,have been determined by means of a procedure which combines the G-particle-holehypervirial (GHV) equation method (Alcoba et al. in Int J Quantum Chem 109:3178,2009) and the Hermitian operator (HO) one (Bouten et al. in Nucl Phys A 202:127,1973). This work reports a suitable strategy to introduce the point group symmetrywithin the framework of the combined GHV-HO method, which leads to an improve-ment of the computational efficiency. The resulting symmetry-adapted formulation has been applied to illustrate the computer timings and the hardware requirements inselected chemical systems of several geometries. The new formulation is used to studythe low-lying excited states torsional potentials in the ethylene molecule.
Fil: Alcoba, Diego Ricardo. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; 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
Fil: Massaccesi, Gustavo Ernesto. Universidad de Buenos Aires; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
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: Torres Vega, Juan Jose. Universidad Andrés Bello; Chile
Fil: Lain, Luis. Universidad del País Vasco; España
Fil: Torre, Alicia. Universidad del País Vasco; España
description High accuracy energies of low-lying excited states, in molecular systems,have been determined by means of a procedure which combines the G-particle-holehypervirial (GHV) equation method (Alcoba et al. in Int J Quantum Chem 109:3178,2009) and the Hermitian operator (HO) one (Bouten et al. in Nucl Phys A 202:127,1973). This work reports a suitable strategy to introduce the point group symmetrywithin the framework of the combined GHV-HO method, which leads to an improve-ment of the computational efficiency. The resulting symmetry-adapted formulation has been applied to illustrate the computer timings and the hardware requirements inselected chemical systems of several geometries. The new formulation is used to studythe low-lying excited states torsional potentials in the ethylene molecule.
publishDate 2014
dc.date.none.fl_str_mv 2014-08
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/11336/32275
Torre, Alicia; Lain, Luis; Torres Vega, Juan Jose; Oña, Ofelia Beatriz; Massaccesi, Gustavo Ernesto; Alcoba, Diego Ricardo; et al.; Symmetry- Adapted Formulation Of The Combined G-Particle-Hole Hypervirial Equation And Hermitian Operator Method; Springer; Journal of Mathematical Chemistry; 52; 7; 8-2014; 1794-1806
0259-9791
CONICET Digital
CONICET
url http://hdl.handle.net/11336/32275
identifier_str_mv Torre, Alicia; Lain, Luis; Torres Vega, Juan Jose; Oña, Ofelia Beatriz; Massaccesi, Gustavo Ernesto; Alcoba, Diego Ricardo; et al.; Symmetry- Adapted Formulation Of The Combined G-Particle-Hole Hypervirial Equation And Hermitian Operator Method; Springer; Journal of Mathematical Chemistry; 52; 7; 8-2014; 1794-1806
0259-9791
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1007/s10910-014-0346-9
info:eu-repo/semantics/altIdentifier/url/https://link.springer.com/article/10.1007%2Fs10910-014-0346-9
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 Springer
publisher.none.fl_str_mv Springer
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 12.993085

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