Semilocal approximations to the Kohn-Sham exchange potential as applied to a metal surface

Autores
Horowitz, Claudio; Proetto, Cesar Ramon; Pitarke, J. M.
Año de publicación
2022
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Several semilocal exchange potentials usually employed in the framework of density-functional theory are tested and compared with their exact counterpart, the exchange optimized effective potential (OEP), as applied to the jellium-slab model of a metal-vacuum interface. Driven by their explicit dependence on the ground-state density, its gradient, and its kinetic-energy density, the three analyzed semilocal exchange potentials approach their respective asymptotic limits faster than in the case of the OEP, all of them having an asymptotic scaling of the form -αe2/z+V∞, with α<1. Here, we provide the leading analytic asymptotics of the three model potentials under study, and we find that none of them exhibits the exact OEP slab asymptotics -e2/z. While the so-called Becke-Roussel potential's leading asymptote is close to its exact OEP counterpart, the other two model potentials under study approach a material-dependent positive constant value far into the vacuum, resulting in considerably overestimated ionization potentials.
Fil: Horowitz, Claudio. 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: Proetto, Cesar Ramon. Comisión Nacional de Energía Atómica. Centro Atómico Bariloche; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Pitarke, J. M.. Consejo Superior de Investigaciones Científicas; España
Materia
EXCHANGE POTENTIAL
SEMILOCAL APPROXIMATIONS
METAL SURFACE
DFT
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:11336/203350
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Semilocal approximations to the Kohn-Sham exchange potential as applied to a metal surfaceHorowitz, ClaudioProetto, Cesar RamonPitarke, J. M.EXCHANGE POTENTIALSEMILOCAL APPROXIMATIONSMETAL SURFACEDFThttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1Several semilocal exchange potentials usually employed in the framework of density-functional theory are tested and compared with their exact counterpart, the exchange optimized effective potential (OEP), as applied to the jellium-slab model of a metal-vacuum interface. Driven by their explicit dependence on the ground-state density, its gradient, and its kinetic-energy density, the three analyzed semilocal exchange potentials approach their respective asymptotic limits faster than in the case of the OEP, all of them having an asymptotic scaling of the form -αe2/z+V∞, with α<1. Here, we provide the leading analytic asymptotics of the three model potentials under study, and we find that none of them exhibits the exact OEP slab asymptotics -e2/z. While the so-called Becke-Roussel potential's leading asymptote is close to its exact OEP counterpart, the other two model potentials under study approach a material-dependent positive constant value far into the vacuum, resulting in considerably overestimated ionization potentials.Fil: Horowitz, Claudio. 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: Proetto, Cesar Ramon. Comisión Nacional de Energía Atómica. Centro Atómico Bariloche; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Pitarke, J. M.. Consejo Superior de Investigaciones Científicas; EspañaAmerican Physical Society2022-02info: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/11336/203350Horowitz, Claudio; Proetto, Cesar Ramon; Pitarke, J. M.; Semilocal approximations to the Kohn-Sham exchange potential as applied to a metal surface; American Physical Society; Physical Review B; 105; 8; 2-2022; 1-10; 0851492469-99502469-9969CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://journals.aps.org/prb/abstract/10.1103/PhysRevB.105.085149info:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevB.105.085149info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:56:18Zoai:ri.conicet.gov.ar:11336/203350instacron: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:34982025-09-03 09:56:18.428CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Semilocal approximations to the Kohn-Sham exchange potential as applied to a metal surface
title Semilocal approximations to the Kohn-Sham exchange potential as applied to a metal surface
spellingShingle Semilocal approximations to the Kohn-Sham exchange potential as applied to a metal surface
Horowitz, Claudio
EXCHANGE POTENTIAL
SEMILOCAL APPROXIMATIONS
METAL SURFACE
DFT
title_short Semilocal approximations to the Kohn-Sham exchange potential as applied to a metal surface
title_full Semilocal approximations to the Kohn-Sham exchange potential as applied to a metal surface
title_fullStr Semilocal approximations to the Kohn-Sham exchange potential as applied to a metal surface
title_full_unstemmed Semilocal approximations to the Kohn-Sham exchange potential as applied to a metal surface
title_sort Semilocal approximations to the Kohn-Sham exchange potential as applied to a metal surface
dc.creator.none.fl_str_mv Horowitz, Claudio
Proetto, Cesar Ramon
Pitarke, J. M.
author Horowitz, Claudio
author_facet Horowitz, Claudio
Proetto, Cesar Ramon
Pitarke, J. M.
author_role author
author2 Proetto, Cesar Ramon
Pitarke, J. M.
author2_role author
author
dc.subject.none.fl_str_mv EXCHANGE POTENTIAL
SEMILOCAL APPROXIMATIONS
METAL SURFACE
DFT
topic EXCHANGE POTENTIAL
SEMILOCAL APPROXIMATIONS
METAL SURFACE
DFT
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Several semilocal exchange potentials usually employed in the framework of density-functional theory are tested and compared with their exact counterpart, the exchange optimized effective potential (OEP), as applied to the jellium-slab model of a metal-vacuum interface. Driven by their explicit dependence on the ground-state density, its gradient, and its kinetic-energy density, the three analyzed semilocal exchange potentials approach their respective asymptotic limits faster than in the case of the OEP, all of them having an asymptotic scaling of the form -αe2/z+V∞, with α<1. Here, we provide the leading analytic asymptotics of the three model potentials under study, and we find that none of them exhibits the exact OEP slab asymptotics -e2/z. While the so-called Becke-Roussel potential's leading asymptote is close to its exact OEP counterpart, the other two model potentials under study approach a material-dependent positive constant value far into the vacuum, resulting in considerably overestimated ionization potentials.
Fil: Horowitz, Claudio. 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: Proetto, Cesar Ramon. Comisión Nacional de Energía Atómica. Centro Atómico Bariloche; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Pitarke, J. M.. Consejo Superior de Investigaciones Científicas; España
description Several semilocal exchange potentials usually employed in the framework of density-functional theory are tested and compared with their exact counterpart, the exchange optimized effective potential (OEP), as applied to the jellium-slab model of a metal-vacuum interface. Driven by their explicit dependence on the ground-state density, its gradient, and its kinetic-energy density, the three analyzed semilocal exchange potentials approach their respective asymptotic limits faster than in the case of the OEP, all of them having an asymptotic scaling of the form -αe2/z+V∞, with α<1. Here, we provide the leading analytic asymptotics of the three model potentials under study, and we find that none of them exhibits the exact OEP slab asymptotics -e2/z. While the so-called Becke-Roussel potential's leading asymptote is close to its exact OEP counterpart, the other two model potentials under study approach a material-dependent positive constant value far into the vacuum, resulting in considerably overestimated ionization potentials.
publishDate 2022
dc.date.none.fl_str_mv 2022-02
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/11336/203350
Horowitz, Claudio; Proetto, Cesar Ramon; Pitarke, J. M.; Semilocal approximations to the Kohn-Sham exchange potential as applied to a metal surface; American Physical Society; Physical Review B; 105; 8; 2-2022; 1-10; 085149
2469-9950
2469-9969
CONICET Digital
CONICET
url http://hdl.handle.net/11336/203350
identifier_str_mv Horowitz, Claudio; Proetto, Cesar Ramon; Pitarke, J. M.; Semilocal approximations to the Kohn-Sham exchange potential as applied to a metal surface; American Physical Society; Physical Review B; 105; 8; 2-2022; 1-10; 085149
2469-9950
2469-9969
CONICET Digital
CONICET
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/prb/abstract/10.1103/PhysRevB.105.085149
info:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevB.105.085149
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 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
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score 13.13397

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