Combining the G-particle-hole hypervirial equation and the hermitian operator method to study electronic excitations and de-excitations

Autores
Valdemoro, Carmela; Alcoba, Diego Ricardo; Oña, Ofelia Beatriz; Tel, Luis M.; Pérez-Romero, Encarnación
Año de publicación
2012
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The first aim of this paper is to give an overview of the contracted equations theory (Valdemoro in Adv Chem Phys 134. Wiley, New York, 2007) leading to the description of the G-particle-hole Hypervirial equation (GHV) (Alcoba et al. in Int J Quantum Chem 109:3178, 2009; 111:937, 2011; J. Phys. Chem. A 115:2599, 2011; Valdemoro et al. in Int J Quantum Chem 109:2622, 2009; 111:245, 2011). Our second aim here is to show the suitability to combine the GHV method with the Hermitian Operator (HO) method of Bouten et al. (Nucl Phys A 202:127, 1973; 221:173, 1974) for obtaining various energy differences of a system spectrum when the G-particle-hole matrix and the energy of an almost mono-configurational state is known. Two simple applicative examples of the combined GHV-HO performance are reported. These examples constitute a preliminary test showing that, provided that a G-particle-hole matrix corresponding to a conveniently chosen mainly mono-configurational state is known, this combined method can yield an accurate energy value for a highly correlated state which would be hard to obtain directly with the GHV. © 2011 Springer Science+Business Media, LLC.
Fil: Valdemoro, Carmela. Csic - Instituto de Matematicas y Fisica Fundamental; España
Fil: Alcoba, Diego Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. 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
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
Fil: Tel, Luis M.. Universidad de Salamanca; España
Fil: Pérez-Romero, Encarnación. Universidad de Salamanca; España
Materia
Correlation Matrix
Electronic Correlation Effects
G-Particle-Hole Matrix
Hermitian Operator Method
Hypervirial Of the G-Particle-Hole Matrix
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:11336/56064
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/56064
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Combining the G-particle-hole hypervirial equation and the hermitian operator method to study electronic excitations and de-excitationsValdemoro, CarmelaAlcoba, Diego RicardoOña, Ofelia BeatrizTel, Luis M.Pérez-Romero, EncarnaciónCorrelation MatrixElectronic Correlation EffectsG-Particle-Hole MatrixHermitian Operator MethodHypervirial Of the G-Particle-Hole Matrixhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The first aim of this paper is to give an overview of the contracted equations theory (Valdemoro in Adv Chem Phys 134. Wiley, New York, 2007) leading to the description of the G-particle-hole Hypervirial equation (GHV) (Alcoba et al. in Int J Quantum Chem 109:3178, 2009; 111:937, 2011; J. Phys. Chem. A 115:2599, 2011; Valdemoro et al. in Int J Quantum Chem 109:2622, 2009; 111:245, 2011). Our second aim here is to show the suitability to combine the GHV method with the Hermitian Operator (HO) method of Bouten et al. (Nucl Phys A 202:127, 1973; 221:173, 1974) for obtaining various energy differences of a system spectrum when the G-particle-hole matrix and the energy of an almost mono-configurational state is known. Two simple applicative examples of the combined GHV-HO performance are reported. These examples constitute a preliminary test showing that, provided that a G-particle-hole matrix corresponding to a conveniently chosen mainly mono-configurational state is known, this combined method can yield an accurate energy value for a highly correlated state which would be hard to obtain directly with the GHV. © 2011 Springer Science+Business Media, LLC.Fil: Valdemoro, Carmela. Csic - Instituto de Matematicas y Fisica Fundamental; EspañaFil: Alcoba, Diego Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. 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; ArgentinaFil: 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; ArgentinaFil: Tel, Luis M.. Universidad de Salamanca; EspañaFil: Pérez-Romero, Encarnación. Universidad de Salamanca; EspañaSpringer2012-04info: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/11336/56064Valdemoro, Carmela; Alcoba, Diego Ricardo; Oña, Ofelia Beatriz; Tel, Luis M.; Pérez-Romero, Encarnación; Combining the G-particle-hole hypervirial equation and the hermitian operator method to study electronic excitations and de-excitations; Springer; Journal of Mathematical Chemistry; 50; 3; 4-2012; 492-5090259-9791CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1007/s10910-011-9810-yinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:33:25Zoai:ri.conicet.gov.ar:11336/56064instacron: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 09:33:25.391CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Combining the G-particle-hole hypervirial equation and the hermitian operator method to study electronic excitations and de-excitations
title Combining the G-particle-hole hypervirial equation and the hermitian operator method to study electronic excitations and de-excitations
spellingShingle Combining the G-particle-hole hypervirial equation and the hermitian operator method to study electronic excitations and de-excitations
Valdemoro, Carmela
Correlation Matrix
Electronic Correlation Effects
G-Particle-Hole Matrix
Hermitian Operator Method
Hypervirial Of the G-Particle-Hole Matrix
title_short Combining the G-particle-hole hypervirial equation and the hermitian operator method to study electronic excitations and de-excitations
title_full Combining the G-particle-hole hypervirial equation and the hermitian operator method to study electronic excitations and de-excitations
title_fullStr Combining the G-particle-hole hypervirial equation and the hermitian operator method to study electronic excitations and de-excitations
title_full_unstemmed Combining the G-particle-hole hypervirial equation and the hermitian operator method to study electronic excitations and de-excitations
title_sort Combining the G-particle-hole hypervirial equation and the hermitian operator method to study electronic excitations and de-excitations
dc.creator.none.fl_str_mv Valdemoro, Carmela
Alcoba, Diego Ricardo
Oña, Ofelia Beatriz
Tel, Luis M.
Pérez-Romero, Encarnación
author Valdemoro, Carmela
author_facet Valdemoro, Carmela
Alcoba, Diego Ricardo
Oña, Ofelia Beatriz
Tel, Luis M.
Pérez-Romero, Encarnación
author_role author
author2 Alcoba, Diego Ricardo
Oña, Ofelia Beatriz
Tel, Luis M.
Pérez-Romero, Encarnación
author2_role author
author
author
author
dc.subject.none.fl_str_mv Correlation Matrix
Electronic Correlation Effects
G-Particle-Hole Matrix
Hermitian Operator Method
Hypervirial Of the G-Particle-Hole Matrix
topic Correlation Matrix
Electronic Correlation Effects
G-Particle-Hole Matrix
Hermitian Operator Method
Hypervirial Of the G-Particle-Hole Matrix
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The first aim of this paper is to give an overview of the contracted equations theory (Valdemoro in Adv Chem Phys 134. Wiley, New York, 2007) leading to the description of the G-particle-hole Hypervirial equation (GHV) (Alcoba et al. in Int J Quantum Chem 109:3178, 2009; 111:937, 2011; J. Phys. Chem. A 115:2599, 2011; Valdemoro et al. in Int J Quantum Chem 109:2622, 2009; 111:245, 2011). Our second aim here is to show the suitability to combine the GHV method with the Hermitian Operator (HO) method of Bouten et al. (Nucl Phys A 202:127, 1973; 221:173, 1974) for obtaining various energy differences of a system spectrum when the G-particle-hole matrix and the energy of an almost mono-configurational state is known. Two simple applicative examples of the combined GHV-HO performance are reported. These examples constitute a preliminary test showing that, provided that a G-particle-hole matrix corresponding to a conveniently chosen mainly mono-configurational state is known, this combined method can yield an accurate energy value for a highly correlated state which would be hard to obtain directly with the GHV. © 2011 Springer Science+Business Media, LLC.
Fil: Valdemoro, Carmela. Csic - Instituto de Matematicas y Fisica Fundamental; España
Fil: Alcoba, Diego Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. 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
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
Fil: Tel, Luis M.. Universidad de Salamanca; España
Fil: Pérez-Romero, Encarnación. Universidad de Salamanca; España
description The first aim of this paper is to give an overview of the contracted equations theory (Valdemoro in Adv Chem Phys 134. Wiley, New York, 2007) leading to the description of the G-particle-hole Hypervirial equation (GHV) (Alcoba et al. in Int J Quantum Chem 109:3178, 2009; 111:937, 2011; J. Phys. Chem. A 115:2599, 2011; Valdemoro et al. in Int J Quantum Chem 109:2622, 2009; 111:245, 2011). Our second aim here is to show the suitability to combine the GHV method with the Hermitian Operator (HO) method of Bouten et al. (Nucl Phys A 202:127, 1973; 221:173, 1974) for obtaining various energy differences of a system spectrum when the G-particle-hole matrix and the energy of an almost mono-configurational state is known. Two simple applicative examples of the combined GHV-HO performance are reported. These examples constitute a preliminary test showing that, provided that a G-particle-hole matrix corresponding to a conveniently chosen mainly mono-configurational state is known, this combined method can yield an accurate energy value for a highly correlated state which would be hard to obtain directly with the GHV. © 2011 Springer Science+Business Media, LLC.
publishDate 2012
dc.date.none.fl_str_mv 2012-04
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/11336/56064
Valdemoro, Carmela; Alcoba, Diego Ricardo; Oña, Ofelia Beatriz; Tel, Luis M.; Pérez-Romero, Encarnación; Combining the G-particle-hole hypervirial equation and the hermitian operator method to study electronic excitations and de-excitations; Springer; Journal of Mathematical Chemistry; 50; 3; 4-2012; 492-509
0259-9791
CONICET Digital
CONICET
url http://hdl.handle.net/11336/56064
identifier_str_mv Valdemoro, Carmela; Alcoba, Diego Ricardo; Oña, Ofelia Beatriz; Tel, Luis M.; Pérez-Romero, Encarnación; Combining the G-particle-hole hypervirial equation and the hermitian operator method to study electronic excitations and de-excitations; Springer; Journal of Mathematical Chemistry; 50; 3; 4-2012; 492-509
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/s10910-011-9810-y
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 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 13.070432

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