Construction of a semilocal exchange density functional from a three-dimensional electron gas collapsing to two dimensions

Autores
Horowitz, Claudio; Proetto, Cesar Ramon; Pitarke, J. M.
Año de publicación
2023
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
In a recent paper an alternative route has been proposed to construct the so-called exchange-correlation (xc) enhancement factor Fxc of density-functional theory, defined as the enhancement of a realistic xc energy density over its local exchange-only counterpart. This new route, based on the ab initio calculation of the exact exchange energy density of a family of electron-density profiles, was implemented on the basis of jellium-slab exact-exchange self-consistent calculations. Here, we follow this route to construct a meta-generalized-gradient approximation (MGGA) for exchange from a nonuniform one-dimensional coordinate scaling, which we implement on the basis of a number of calculations performed for model densities of electrons confined by infinite-barrier walls, as the electron system is shrunk from three to two dimensions. Our MGGA yields exchange energies that approach in the two-dimensional (2D) limit the exact exchange energy of a 2D electron gas, by appealing to a scaling of the MGGA exchange enhancement factor.
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
Meta GGA
exchange
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:11336/226957
Acceder
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network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Construction of a semilocal exchange density functional from a three-dimensional electron gas collapsing to two dimensionsHorowitz, ClaudioProetto, Cesar RamonPitarke, J. M.DFTMeta GGAexchangehttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1In a recent paper an alternative route has been proposed to construct the so-called exchange-correlation (xc) enhancement factor Fxc of density-functional theory, defined as the enhancement of a realistic xc energy density over its local exchange-only counterpart. This new route, based on the ab initio calculation of the exact exchange energy density of a family of electron-density profiles, was implemented on the basis of jellium-slab exact-exchange self-consistent calculations. Here, we follow this route to construct a meta-generalized-gradient approximation (MGGA) for exchange from a nonuniform one-dimensional coordinate scaling, which we implement on the basis of a number of calculations performed for model densities of electrons confined by infinite-barrier walls, as the electron system is shrunk from three to two dimensions. Our MGGA yields exchange energies that approach in the two-dimensional (2D) limit the exact exchange energy of a 2D electron gas, by appealing to a scaling of the MGGA exchange enhancement factor.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 Society2023-09info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/226957Horowitz, Claudio; Proetto, Cesar Ramon; Pitarke, J. M.; Construction of a semilocal exchange density functional from a three-dimensional electron gas collapsing to two dimensions; American Physical Society; Physical Review B; 108; 11; 9-2023; 1-82469-99502469-9969CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevB.108.115119info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:52:12Zoai:ri.conicet.gov.ar:11336/226957instacron: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 09:52:12.894CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Construction of a semilocal exchange density functional from a three-dimensional electron gas collapsing to two dimensions
title Construction of a semilocal exchange density functional from a three-dimensional electron gas collapsing to two dimensions
spellingShingle Construction of a semilocal exchange density functional from a three-dimensional electron gas collapsing to two dimensions
Horowitz, Claudio
DFT
Meta GGA
exchange
title_short Construction of a semilocal exchange density functional from a three-dimensional electron gas collapsing to two dimensions
title_full Construction of a semilocal exchange density functional from a three-dimensional electron gas collapsing to two dimensions
title_fullStr Construction of a semilocal exchange density functional from a three-dimensional electron gas collapsing to two dimensions
title_full_unstemmed Construction of a semilocal exchange density functional from a three-dimensional electron gas collapsing to two dimensions
title_sort Construction of a semilocal exchange density functional from a three-dimensional electron gas collapsing to two dimensions
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
Meta GGA
exchange
topic DFT
Meta GGA
exchange
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv In a recent paper an alternative route has been proposed to construct the so-called exchange-correlation (xc) enhancement factor Fxc of density-functional theory, defined as the enhancement of a realistic xc energy density over its local exchange-only counterpart. This new route, based on the ab initio calculation of the exact exchange energy density of a family of electron-density profiles, was implemented on the basis of jellium-slab exact-exchange self-consistent calculations. Here, we follow this route to construct a meta-generalized-gradient approximation (MGGA) for exchange from a nonuniform one-dimensional coordinate scaling, which we implement on the basis of a number of calculations performed for model densities of electrons confined by infinite-barrier walls, as the electron system is shrunk from three to two dimensions. Our MGGA yields exchange energies that approach in the two-dimensional (2D) limit the exact exchange energy of a 2D electron gas, by appealing to a scaling of the MGGA exchange enhancement factor.
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 In a recent paper an alternative route has been proposed to construct the so-called exchange-correlation (xc) enhancement factor Fxc of density-functional theory, defined as the enhancement of a realistic xc energy density over its local exchange-only counterpart. This new route, based on the ab initio calculation of the exact exchange energy density of a family of electron-density profiles, was implemented on the basis of jellium-slab exact-exchange self-consistent calculations. Here, we follow this route to construct a meta-generalized-gradient approximation (MGGA) for exchange from a nonuniform one-dimensional coordinate scaling, which we implement on the basis of a number of calculations performed for model densities of electrons confined by infinite-barrier walls, as the electron system is shrunk from three to two dimensions. Our MGGA yields exchange energies that approach in the two-dimensional (2D) limit the exact exchange energy of a 2D electron gas, by appealing to a scaling of the MGGA exchange enhancement factor.
publishDate 2023
dc.date.none.fl_str_mv 2023-09
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/11336/226957
Horowitz, Claudio; Proetto, Cesar Ramon; Pitarke, J. M.; Construction of a semilocal exchange density functional from a three-dimensional electron gas collapsing to two dimensions; American Physical Society; Physical Review B; 108; 11; 9-2023; 1-8
2469-9950
2469-9969
CONICET Digital
CONICET
url http://hdl.handle.net/11336/226957
identifier_str_mv Horowitz, Claudio; Proetto, Cesar Ramon; Pitarke, J. M.; Construction of a semilocal exchange density functional from a three-dimensional electron gas collapsing to two dimensions; American Physical Society; Physical Review B; 108; 11; 9-2023; 1-8
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/doi/10.1103/PhysRevB.108.115119
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
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score 13.13397

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