An orbital localization criterion based on the topological analysis of the electron localization function at correlated level

Autores
Alcoba, Diego Ricardo; Oña, Ofelia Beatriz; Torre, Alicia; Lain, Luis; Tiznado, William
Año de publicación
2018
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
This work describes a procedure for localizing orbitals based on the topological analysis of the electron localization function at correlated level. The decomposition of the overlap matrix according to the partitioning of the three dimensional physical space into basins provided by that function allows us to define a localization index to be maximized using isopycnic orbital transformations. The localization algorithm has been computationally implemented and its efficiency tested on selected molecular systems at equilibrium, stretched, and twisted geometries. We report results which allow to analyze the influence of the correlated and uncorrelated treatments on the orbital localization.
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: 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: Tiznado, William. Universidad Andrés Bello; Chile
Materia
ELECTRON LOCALIZATION FUNCTION
ISOPYCNIC TRANSFORMATION
ORBITAL LOCALIZATION CRITERION
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:11336/100018
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/100018
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling An orbital localization criterion based on the topological analysis of the electron localization function at correlated levelAlcoba, Diego RicardoOña, Ofelia BeatrizTorre, AliciaLain, LuisTiznado, WilliamELECTRON LOCALIZATION FUNCTIONISOPYCNIC TRANSFORMATIONORBITAL LOCALIZATION CRITERIONhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1This work describes a procedure for localizing orbitals based on the topological analysis of the electron localization function at correlated level. The decomposition of the overlap matrix according to the partitioning of the three dimensional physical space into basins provided by that function allows us to define a localization index to be maximized using isopycnic orbital transformations. The localization algorithm has been computationally implemented and its efficiency tested on selected molecular systems at equilibrium, stretched, and twisted geometries. We report results which allow to analyze the influence of the correlated and uncorrelated treatments on the orbital localization.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: 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: Tiznado, William. Universidad Andrés Bello; ChileJohn Wiley & Sons Inc2018-07info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/100018Alcoba, Diego Ricardo; Oña, Ofelia Beatriz; Torre, Alicia; Lain, Luis; Tiznado, William; An orbital localization criterion based on the topological analysis of the electron localization function at correlated level; John Wiley & Sons Inc; International Journal of Quantum Chemistry; 118; 14; 7-2018; 1-140020-7608CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1002/qua.25588info:eu-repo/semantics/altIdentifier/url/https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.25588info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:00:59Zoai:ri.conicet.gov.ar:11336/100018instacron: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 11:00:59.993CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv An orbital localization criterion based on the topological analysis of the electron localization function at correlated level
title An orbital localization criterion based on the topological analysis of the electron localization function at correlated level
spellingShingle An orbital localization criterion based on the topological analysis of the electron localization function at correlated level
Alcoba, Diego Ricardo
ELECTRON LOCALIZATION FUNCTION
ISOPYCNIC TRANSFORMATION
ORBITAL LOCALIZATION CRITERION
title_short An orbital localization criterion based on the topological analysis of the electron localization function at correlated level
title_full An orbital localization criterion based on the topological analysis of the electron localization function at correlated level
title_fullStr An orbital localization criterion based on the topological analysis of the electron localization function at correlated level
title_full_unstemmed An orbital localization criterion based on the topological analysis of the electron localization function at correlated level
title_sort An orbital localization criterion based on the topological analysis of the electron localization function at correlated level
dc.creator.none.fl_str_mv Alcoba, Diego Ricardo
Oña, Ofelia Beatriz
Torre, Alicia
Lain, Luis
Tiznado, William
author Alcoba, Diego Ricardo
author_facet Alcoba, Diego Ricardo
Oña, Ofelia Beatriz
Torre, Alicia
Lain, Luis
Tiznado, William
author_role author
author2 Oña, Ofelia Beatriz
Torre, Alicia
Lain, Luis
Tiznado, William
author2_role author
author
author
author
dc.subject.none.fl_str_mv ELECTRON LOCALIZATION FUNCTION
ISOPYCNIC TRANSFORMATION
ORBITAL LOCALIZATION CRITERION
topic ELECTRON LOCALIZATION FUNCTION
ISOPYCNIC TRANSFORMATION
ORBITAL LOCALIZATION CRITERION
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 describes a procedure for localizing orbitals based on the topological analysis of the electron localization function at correlated level. The decomposition of the overlap matrix according to the partitioning of the three dimensional physical space into basins provided by that function allows us to define a localization index to be maximized using isopycnic orbital transformations. The localization algorithm has been computationally implemented and its efficiency tested on selected molecular systems at equilibrium, stretched, and twisted geometries. We report results which allow to analyze the influence of the correlated and uncorrelated treatments on the orbital localization.
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: 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: Tiznado, William. Universidad Andrés Bello; Chile
description This work describes a procedure for localizing orbitals based on the topological analysis of the electron localization function at correlated level. The decomposition of the overlap matrix according to the partitioning of the three dimensional physical space into basins provided by that function allows us to define a localization index to be maximized using isopycnic orbital transformations. The localization algorithm has been computationally implemented and its efficiency tested on selected molecular systems at equilibrium, stretched, and twisted geometries. We report results which allow to analyze the influence of the correlated and uncorrelated treatments on the orbital localization.
publishDate 2018
dc.date.none.fl_str_mv 2018-07
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/11336/100018
Alcoba, Diego Ricardo; Oña, Ofelia Beatriz; Torre, Alicia; Lain, Luis; Tiznado, William; An orbital localization criterion based on the topological analysis of the electron localization function at correlated level; John Wiley & Sons Inc; International Journal of Quantum Chemistry; 118; 14; 7-2018; 1-14
0020-7608
CONICET Digital
CONICET
url http://hdl.handle.net/11336/100018
identifier_str_mv Alcoba, Diego Ricardo; Oña, Ofelia Beatriz; Torre, Alicia; Lain, Luis; Tiznado, William; An orbital localization criterion based on the topological analysis of the electron localization function at correlated level; John Wiley & Sons Inc; International Journal of Quantum Chemistry; 118; 14; 7-2018; 1-14
0020-7608
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1002/qua.25588
info:eu-repo/semantics/altIdentifier/url/https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.25588
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
dc.publisher.none.fl_str_mv John Wiley & Sons Inc
publisher.none.fl_str_mv John Wiley & Sons Inc
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
_version_ 1846781183284740096
score 12.982451

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