A new approach to construct the three-body correlation matrices for correlated excited states

Autores
Alcoba, Diego Ricardo; Valdemoro, C.; Tel, L. M.
Año de publicación
2013
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The calculations carried out with the G-particle-hole hypervirial equation (GHV) method for a set of ground-states dominated by a single determinant of electronic systems have yielded highly-accurate results when compared to the equivalent full configuration interaction (FCI) quantities [26,28,30]. However, the results obtained when calculating states dominated by several determinants were not satisfactory. This problem is common to other contracted equations methodologies. The reason for this apparent shortcoming is that in these cases the existing algorithms yield inaccurate approximations for the 3-body correlation matrices involved in the contracted equations. Here, we propose a new set of algorithms for constructing the 3-order correlation matrix in terms of the 2-order one when a singlet zero-order wavefunction is formed by a single configuration state function (CSF) composed of two equally weighed Slater determinants. This type of correlated states are of great general interest but in particular in spectroscopy and quantum information. The results obtained are very satisfactory.
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, C.. Consejo Superior de Investigaciones Cientificas; España
Fil: Tel, L. M.. Universidad de Salamanca; España
Materia
Correlation Matrix
G-Particle-Hole Matrix
Reduced Density Matrix
Electronic Correlation Effects
Hypervirial Of the G-Particle-Hole Matrix
Quantum Information
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/17864
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/17864
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling A new approach to construct the three-body correlation matrices for correlated excited statesAlcoba, Diego RicardoValdemoro, C.Tel, L. M.Correlation MatrixG-Particle-Hole MatrixReduced Density MatrixElectronic Correlation EffectsHypervirial Of the G-Particle-Hole MatrixQuantum Informationhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The calculations carried out with the G-particle-hole hypervirial equation (GHV) method for a set of ground-states dominated by a single determinant of electronic systems have yielded highly-accurate results when compared to the equivalent full configuration interaction (FCI) quantities [26,28,30]. However, the results obtained when calculating states dominated by several determinants were not satisfactory. This problem is common to other contracted equations methodologies. The reason for this apparent shortcoming is that in these cases the existing algorithms yield inaccurate approximations for the 3-body correlation matrices involved in the contracted equations. Here, we propose a new set of algorithms for constructing the 3-order correlation matrix in terms of the 2-order one when a singlet zero-order wavefunction is formed by a single configuration state function (CSF) composed of two equally weighed Slater determinants. This type of correlated states are of great general interest but in particular in spectroscopy and quantum information. The results obtained are very satisfactory.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, C.. Consejo Superior de Investigaciones Cientificas; EspañaFil: Tel, L. M.. Universidad de Salamanca; EspañaElsevier Science2013-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/17864Alcoba, Diego Ricardo; Valdemoro, C.; Tel, L. M.; A new approach to construct the three-body correlation matrices for correlated excited states; Elsevier Science; Computational and Theoretical Chemistry; 1003; 1-2013; 55-612210-271Xenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.comptc.2012.09.021info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S2210271X12004872info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:43:44Zoai:ri.conicet.gov.ar:11336/17864instacron: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 10:43:45.254CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv A new approach to construct the three-body correlation matrices for correlated excited states
title A new approach to construct the three-body correlation matrices for correlated excited states
spellingShingle A new approach to construct the three-body correlation matrices for correlated excited states
Alcoba, Diego Ricardo
Correlation Matrix
G-Particle-Hole Matrix
Reduced Density Matrix
Electronic Correlation Effects
Hypervirial Of the G-Particle-Hole Matrix
Quantum Information
title_short A new approach to construct the three-body correlation matrices for correlated excited states
title_full A new approach to construct the three-body correlation matrices for correlated excited states
title_fullStr A new approach to construct the three-body correlation matrices for correlated excited states
title_full_unstemmed A new approach to construct the three-body correlation matrices for correlated excited states
title_sort A new approach to construct the three-body correlation matrices for correlated excited states
dc.creator.none.fl_str_mv Alcoba, Diego Ricardo
Valdemoro, C.
Tel, L. M.
author Alcoba, Diego Ricardo
author_facet Alcoba, Diego Ricardo
Valdemoro, C.
Tel, L. M.
author_role author
author2 Valdemoro, C.
Tel, L. M.
author2_role author
author
dc.subject.none.fl_str_mv Correlation Matrix
G-Particle-Hole Matrix
Reduced Density Matrix
Electronic Correlation Effects
Hypervirial Of the G-Particle-Hole Matrix
Quantum Information
topic Correlation Matrix
G-Particle-Hole Matrix
Reduced Density Matrix
Electronic Correlation Effects
Hypervirial Of the G-Particle-Hole Matrix
Quantum Information
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 calculations carried out with the G-particle-hole hypervirial equation (GHV) method for a set of ground-states dominated by a single determinant of electronic systems have yielded highly-accurate results when compared to the equivalent full configuration interaction (FCI) quantities [26,28,30]. However, the results obtained when calculating states dominated by several determinants were not satisfactory. This problem is common to other contracted equations methodologies. The reason for this apparent shortcoming is that in these cases the existing algorithms yield inaccurate approximations for the 3-body correlation matrices involved in the contracted equations. Here, we propose a new set of algorithms for constructing the 3-order correlation matrix in terms of the 2-order one when a singlet zero-order wavefunction is formed by a single configuration state function (CSF) composed of two equally weighed Slater determinants. This type of correlated states are of great general interest but in particular in spectroscopy and quantum information. The results obtained are very satisfactory.
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, C.. Consejo Superior de Investigaciones Cientificas; España
Fil: Tel, L. M.. Universidad de Salamanca; España
description The calculations carried out with the G-particle-hole hypervirial equation (GHV) method for a set of ground-states dominated by a single determinant of electronic systems have yielded highly-accurate results when compared to the equivalent full configuration interaction (FCI) quantities [26,28,30]. However, the results obtained when calculating states dominated by several determinants were not satisfactory. This problem is common to other contracted equations methodologies. The reason for this apparent shortcoming is that in these cases the existing algorithms yield inaccurate approximations for the 3-body correlation matrices involved in the contracted equations. Here, we propose a new set of algorithms for constructing the 3-order correlation matrix in terms of the 2-order one when a singlet zero-order wavefunction is formed by a single configuration state function (CSF) composed of two equally weighed Slater determinants. This type of correlated states are of great general interest but in particular in spectroscopy and quantum information. The results obtained are very satisfactory.
publishDate 2013
dc.date.none.fl_str_mv 2013-01
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/11336/17864
Alcoba, Diego Ricardo; Valdemoro, C.; Tel, L. M.; A new approach to construct the three-body correlation matrices for correlated excited states; Elsevier Science; Computational and Theoretical Chemistry; 1003; 1-2013; 55-61
2210-271X
url http://hdl.handle.net/11336/17864
identifier_str_mv Alcoba, Diego Ricardo; Valdemoro, C.; Tel, L. M.; A new approach to construct the three-body correlation matrices for correlated excited states; Elsevier Science; Computational and Theoretical Chemistry; 1003; 1-2013; 55-61
2210-271X
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1016/j.comptc.2012.09.021
info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S2210271X12004872
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier Science
publisher.none.fl_str_mv Elsevier Science
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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