Localized versus extended systems in density functional theory: Some lessons from the Kohn-Sham exact exchange potential

Autores
Horowitz, Claudio; Proetto, Cesar Ramon; Pitarke, J. M.
Año de publicación
2010
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
A long-standing puzzle in density functional theory is the issue of the long-range behavior of the Kohn-Sham exchange-correlation potential at metal surfaces. As an important step toward its solution, it is proven here, through a rigorous asymptotic analysis and an accurate numerical solution of the optimized effective-potential integral equation, that the Kohn-Sham exact exchange potential decays as ln(z)/z far into the vacuum side of an extended semi-infinite jellium. In contrast with the situation in localized systems, such as atoms, molecules, and slabs, this dominant contribution does not arise from the so-called Slater potential. This exact exchange result provides a strong constraint on the suitability of approximate correlation-energy functionals.
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. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Unidad Ejecutora Instituto de Nanociencia y Nanotecnología. Unidad Ejecutora Instituto de Nanociencia y Nanotecnología - Nodo Bariloche | Comisión Nacional de Energía Atómica. Unidad Ejecutora Instituto de Nanociencia y Nanotecnología. Unidad Ejecutora Instituto de Nanociencia y Nanotecnología - Nodo Bariloche; Argentina
Fil: Pitarke, J. M.. Consejo Superior de Investigaciones Científicas; España
Materia
DFT
EXACT EXCHANGE POTENTIAL
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:11336/242334
Acceder
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spelling Localized versus extended systems in density functional theory: Some lessons from the Kohn-Sham exact exchange potentialHorowitz, ClaudioProetto, Cesar RamonPitarke, J. M.DFTEXACT EXCHANGE POTENTIALhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1A long-standing puzzle in density functional theory is the issue of the long-range behavior of the Kohn-Sham exchange-correlation potential at metal surfaces. As an important step toward its solution, it is proven here, through a rigorous asymptotic analysis and an accurate numerical solution of the optimized effective-potential integral equation, that the Kohn-Sham exact exchange potential decays as ln(z)/z far into the vacuum side of an extended semi-infinite jellium. In contrast with the situation in localized systems, such as atoms, molecules, and slabs, this dominant contribution does not arise from the so-called Slater potential. This exact exchange result provides a strong constraint on the suitability of approximate correlation-energy functionals.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. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Unidad Ejecutora Instituto de Nanociencia y Nanotecnología. Unidad Ejecutora Instituto de Nanociencia y Nanotecnología - Nodo Bariloche | Comisión Nacional de Energía Atómica. Unidad Ejecutora Instituto de Nanociencia y Nanotecnología. Unidad Ejecutora Instituto de Nanociencia y Nanotecnología - Nodo Bariloche; ArgentinaFil: Pitarke, J. M.. Consejo Superior de Investigaciones Científicas; EspañaAmerican Physical Society2010-03info: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/11336/242334Horowitz, Claudio; Proetto, Cesar Ramon; Pitarke, J. M.; Localized versus extended systems in density functional theory: Some lessons from the Kohn-Sham exact exchange potential; American Physical Society; Physical Review B: Condensed Matter and Materials Physics; 81; 12; 3-2010; 1-40163-18291098-0121CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://journals.aps.org/prb/abstract/10.1103/PhysRevB.81.121106info:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevB.81.121106info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T10:10:24Zoai:ri.conicet.gov.ar:11336/242334instacron: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 10:10:24.794CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Localized versus extended systems in density functional theory: Some lessons from the Kohn-Sham exact exchange potential
title Localized versus extended systems in density functional theory: Some lessons from the Kohn-Sham exact exchange potential
spellingShingle Localized versus extended systems in density functional theory: Some lessons from the Kohn-Sham exact exchange potential
Horowitz, Claudio
DFT
EXACT EXCHANGE POTENTIAL
title_short Localized versus extended systems in density functional theory: Some lessons from the Kohn-Sham exact exchange potential
title_full Localized versus extended systems in density functional theory: Some lessons from the Kohn-Sham exact exchange potential
title_fullStr Localized versus extended systems in density functional theory: Some lessons from the Kohn-Sham exact exchange potential
title_full_unstemmed Localized versus extended systems in density functional theory: Some lessons from the Kohn-Sham exact exchange potential
title_sort Localized versus extended systems in density functional theory: Some lessons from the Kohn-Sham exact exchange potential
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 DFT
EXACT EXCHANGE POTENTIAL
topic DFT
EXACT EXCHANGE POTENTIAL
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv A long-standing puzzle in density functional theory is the issue of the long-range behavior of the Kohn-Sham exchange-correlation potential at metal surfaces. As an important step toward its solution, it is proven here, through a rigorous asymptotic analysis and an accurate numerical solution of the optimized effective-potential integral equation, that the Kohn-Sham exact exchange potential decays as ln(z)/z far into the vacuum side of an extended semi-infinite jellium. In contrast with the situation in localized systems, such as atoms, molecules, and slabs, this dominant contribution does not arise from the so-called Slater potential. This exact exchange result provides a strong constraint on the suitability of approximate correlation-energy functionals.
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. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Unidad Ejecutora Instituto de Nanociencia y Nanotecnología. Unidad Ejecutora Instituto de Nanociencia y Nanotecnología - Nodo Bariloche | Comisión Nacional de Energía Atómica. Unidad Ejecutora Instituto de Nanociencia y Nanotecnología. Unidad Ejecutora Instituto de Nanociencia y Nanotecnología - Nodo Bariloche; Argentina
Fil: Pitarke, J. M.. Consejo Superior de Investigaciones Científicas; España
description A long-standing puzzle in density functional theory is the issue of the long-range behavior of the Kohn-Sham exchange-correlation potential at metal surfaces. As an important step toward its solution, it is proven here, through a rigorous asymptotic analysis and an accurate numerical solution of the optimized effective-potential integral equation, that the Kohn-Sham exact exchange potential decays as ln(z)/z far into the vacuum side of an extended semi-infinite jellium. In contrast with the situation in localized systems, such as atoms, molecules, and slabs, this dominant contribution does not arise from the so-called Slater potential. This exact exchange result provides a strong constraint on the suitability of approximate correlation-energy functionals.
publishDate 2010
dc.date.none.fl_str_mv 2010-03
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/11336/242334
Horowitz, Claudio; Proetto, Cesar Ramon; Pitarke, J. M.; Localized versus extended systems in density functional theory: Some lessons from the Kohn-Sham exact exchange potential; American Physical Society; Physical Review B: Condensed Matter and Materials Physics; 81; 12; 3-2010; 1-4
0163-1829
1098-0121
CONICET Digital
CONICET
url http://hdl.handle.net/11336/242334
identifier_str_mv Horowitz, Claudio; Proetto, Cesar Ramon; Pitarke, J. M.; Localized versus extended systems in density functional theory: Some lessons from the Kohn-Sham exact exchange potential; American Physical Society; Physical Review B: Condensed Matter and Materials Physics; 81; 12; 3-2010; 1-4
0163-1829
1098-0121
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.81.121106
info:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevB.81.121106
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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