Comment on "Nonadiabatic couplings from the Kohn-Sham derivative matrix: Formulation by time-dependent density-functional theory and evaluation in the pseudopotential framework"

Autores
Proetto, Cesar Ramon
Año de publicación
2013
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The issue of the ab initio evaluation of the first-order nonadiabatic couplings (NAC's) is re-examined. In particular, a recent derivation in Phys. Rev. A 82, 062508 (2010) of the NAC's is corrected by performing an extension of the derivation to the case of arbitrary values of the Kohn-Sham (KS) occupation factors. A single expression for the nonadiabatic couplings, valid both for integer and fractional values of the KS occupation factors, is provided.
Fil: Proetto, Cesar Ramon. Comisión Nacional de Energía Atómica. Gerencia del Area de Energía Nuclear. Instituto Balseiro; Argentina. Comisión Nacional de Energía Atómica. Gerencia del Area de Investigación y Aplicaciones No Nucleares. Gerencia de Física (Centro Atómico Bariloche); Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Patagonia Norte; Argentina
Materia
Non Adiabatic Couplings
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:11336/17660
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Comment on "Nonadiabatic couplings from the Kohn-Sham derivative matrix: Formulation by time-dependent density-functional theory and evaluation in the pseudopotential framework"Proetto, Cesar RamonNon Adiabatic Couplingshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The issue of the ab initio evaluation of the first-order nonadiabatic couplings (NAC's) is re-examined. In particular, a recent derivation in Phys. Rev. A 82, 062508 (2010) of the NAC's is corrected by performing an extension of the derivation to the case of arbitrary values of the Kohn-Sham (KS) occupation factors. A single expression for the nonadiabatic couplings, valid both for integer and fractional values of the KS occupation factors, is provided.Fil: Proetto, Cesar Ramon. Comisión Nacional de Energía Atómica. Gerencia del Area de Energía Nuclear. Instituto Balseiro; Argentina. Comisión Nacional de Energía Atómica. Gerencia del Area de Investigación y Aplicaciones No Nucleares. Gerencia de Física (Centro Atómico Bariloche); Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Patagonia Norte; ArgentinaAmerican Physical Society2013-11info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/17660Proetto, Cesar Ramon; Comment on "Nonadiabatic couplings from the Kohn-Sham derivative matrix: Formulation by time-dependent density-functional theory and evaluation in the pseudopotential framework"; American Physical Society; Physical Review A: Atomic, Molecular And Optical Physics; 88; 5; 11-2013; 1-2; 565011050-2947enginfo:eu-repo/semantics/altIdentifier/url/https://journals.aps.org/pra/abstract/10.1103/PhysRevA.88.056501info:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevA.88.056501info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T15:34:27Zoai:ri.conicet.gov.ar:11336/17660instacron: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:34982025-10-15 15:34:27.592CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Comment on "Nonadiabatic couplings from the Kohn-Sham derivative matrix: Formulation by time-dependent density-functional theory and evaluation in the pseudopotential framework"
title Comment on "Nonadiabatic couplings from the Kohn-Sham derivative matrix: Formulation by time-dependent density-functional theory and evaluation in the pseudopotential framework"
spellingShingle Comment on "Nonadiabatic couplings from the Kohn-Sham derivative matrix: Formulation by time-dependent density-functional theory and evaluation in the pseudopotential framework"
Proetto, Cesar Ramon
Non Adiabatic Couplings
title_short Comment on "Nonadiabatic couplings from the Kohn-Sham derivative matrix: Formulation by time-dependent density-functional theory and evaluation in the pseudopotential framework"
title_full Comment on "Nonadiabatic couplings from the Kohn-Sham derivative matrix: Formulation by time-dependent density-functional theory and evaluation in the pseudopotential framework"
title_fullStr Comment on "Nonadiabatic couplings from the Kohn-Sham derivative matrix: Formulation by time-dependent density-functional theory and evaluation in the pseudopotential framework"
title_full_unstemmed Comment on "Nonadiabatic couplings from the Kohn-Sham derivative matrix: Formulation by time-dependent density-functional theory and evaluation in the pseudopotential framework"
title_sort Comment on "Nonadiabatic couplings from the Kohn-Sham derivative matrix: Formulation by time-dependent density-functional theory and evaluation in the pseudopotential framework"
dc.creator.none.fl_str_mv Proetto, Cesar Ramon
author Proetto, Cesar Ramon
author_facet Proetto, Cesar Ramon
author_role author
dc.subject.none.fl_str_mv Non Adiabatic Couplings
topic Non Adiabatic Couplings
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 issue of the ab initio evaluation of the first-order nonadiabatic couplings (NAC's) is re-examined. In particular, a recent derivation in Phys. Rev. A 82, 062508 (2010) of the NAC's is corrected by performing an extension of the derivation to the case of arbitrary values of the Kohn-Sham (KS) occupation factors. A single expression for the nonadiabatic couplings, valid both for integer and fractional values of the KS occupation factors, is provided.
Fil: Proetto, Cesar Ramon. Comisión Nacional de Energía Atómica. Gerencia del Area de Energía Nuclear. Instituto Balseiro; Argentina. Comisión Nacional de Energía Atómica. Gerencia del Area de Investigación y Aplicaciones No Nucleares. Gerencia de Física (Centro Atómico Bariloche); Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Patagonia Norte; Argentina
description The issue of the ab initio evaluation of the first-order nonadiabatic couplings (NAC's) is re-examined. In particular, a recent derivation in Phys. Rev. A 82, 062508 (2010) of the NAC's is corrected by performing an extension of the derivation to the case of arbitrary values of the Kohn-Sham (KS) occupation factors. A single expression for the nonadiabatic couplings, valid both for integer and fractional values of the KS occupation factors, is provided.
publishDate 2013
dc.date.none.fl_str_mv 2013-11
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/11336/17660
Proetto, Cesar Ramon; Comment on "Nonadiabatic couplings from the Kohn-Sham derivative matrix: Formulation by time-dependent density-functional theory and evaluation in the pseudopotential framework"; American Physical Society; Physical Review A: Atomic, Molecular And Optical Physics; 88; 5; 11-2013; 1-2; 56501
1050-2947
url http://hdl.handle.net/11336/17660
identifier_str_mv Proetto, Cesar Ramon; Comment on "Nonadiabatic couplings from the Kohn-Sham derivative matrix: Formulation by time-dependent density-functional theory and evaluation in the pseudopotential framework"; American Physical Society; Physical Review A: Atomic, Molecular And Optical Physics; 88; 5; 11-2013; 1-2; 56501
1050-2947
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://journals.aps.org/pra/abstract/10.1103/PhysRevA.88.056501
info:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevA.88.056501
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 American Physical Society
publisher.none.fl_str_mv American Physical 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
_version_ 1846083472939024384
score 13.22299

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