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
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/17660
Ver los metadatos del registro completo
id |
CONICETDig_5146c5b7d3ff68c6756d69168e3e1137 |
---|---|
oai_identifier_str |
oai:ri.conicet.gov.ar:11336/17660 |
network_acronym_str |
CONICETDig |
repository_id_str |
3498 |
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 |