Becke-Johnson-type exchange potential for two-dimensional systems

Autores
Pittalis, S.; Räsänen, E.; Proetto, Cesar Ramon
Año de publicación
2010
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We extend the Becke-Johnson approximation of the exchange potential to two dimensions. We prove and demonstrate that a direct extension of the underlying formalism may lead to divergent behavior of the potential. We derive a cure to the approach by enforcing the gauge invariance and correct asymptotic behavior of the exchange potential. The procedure leads to an approximation which is shown, in various quasi-two-dimensional test systems, to be very accurate in comparison with the exact-exchange potential and thus a considerable improvement over the commonly applied local-density approximation.
Fil: Pittalis, S.. Freie Universität Berlin; Alemania. University of Missouri; Estados Unidos. European Theoretical Spectroscopy Facility; Estados Unidos
Fil: Räsänen, E.. Universidad de Jyvaskyla; Finlandia
Fil: Proetto, Cesar Ramon. Freie Universität Berlin; Alemania. European Theoretical Spectroscopy Facility; Estados Unidos. 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
Materia
Becke-Johnson
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:11336/124768
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Becke-Johnson-type exchange potential for two-dimensional systemsPittalis, S.Räsänen, E.Proetto, Cesar RamonBecke-Johnsonhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1We extend the Becke-Johnson approximation of the exchange potential to two dimensions. We prove and demonstrate that a direct extension of the underlying formalism may lead to divergent behavior of the potential. We derive a cure to the approach by enforcing the gauge invariance and correct asymptotic behavior of the exchange potential. The procedure leads to an approximation which is shown, in various quasi-two-dimensional test systems, to be very accurate in comparison with the exact-exchange potential and thus a considerable improvement over the commonly applied local-density approximation.Fil: Pittalis, S.. Freie Universität Berlin; Alemania. University of Missouri; Estados Unidos. European Theoretical Spectroscopy Facility; Estados UnidosFil: Räsänen, E.. Universidad de Jyvaskyla; FinlandiaFil: Proetto, Cesar Ramon. Freie Universität Berlin; Alemania. European Theoretical Spectroscopy Facility; Estados Unidos. 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; ArgentinaAmerican 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/11336/124768Pittalis, S.; Räsänen, E.; Proetto, Cesar Ramon; Becke-Johnson-type exchange potential for two-dimensional systems; American Physical Society; Physical Review B: Condensed Matter and Materials Physics; 81; 11; 3-2010; 1151081-11510870163-18291098-0121CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://journals.aps.org/prb/abstract/10.1103/PhysRevB.81.115108info:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevB.81.115108info:eu-repo/semantics/altIdentifier/arxiv/https://arxiv.org/abs/0909.0364info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-11-05T10:30:12Zoai:ri.conicet.gov.ar:11336/124768instacron: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:34982025-11-05 10:30:13.196CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Becke-Johnson-type exchange potential for two-dimensional systems
title Becke-Johnson-type exchange potential for two-dimensional systems
spellingShingle Becke-Johnson-type exchange potential for two-dimensional systems
Pittalis, S.
Becke-Johnson
title_short Becke-Johnson-type exchange potential for two-dimensional systems
title_full Becke-Johnson-type exchange potential for two-dimensional systems
title_fullStr Becke-Johnson-type exchange potential for two-dimensional systems
title_full_unstemmed Becke-Johnson-type exchange potential for two-dimensional systems
title_sort Becke-Johnson-type exchange potential for two-dimensional systems
dc.creator.none.fl_str_mv Pittalis, S.
Räsänen, E.
Proetto, Cesar Ramon
author Pittalis, S.
author_facet Pittalis, S.
Räsänen, E.
Proetto, Cesar Ramon
author_role author
author2 Räsänen, E.
Proetto, Cesar Ramon
author2_role author
author
dc.subject.none.fl_str_mv Becke-Johnson
topic Becke-Johnson
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv We extend the Becke-Johnson approximation of the exchange potential to two dimensions. We prove and demonstrate that a direct extension of the underlying formalism may lead to divergent behavior of the potential. We derive a cure to the approach by enforcing the gauge invariance and correct asymptotic behavior of the exchange potential. The procedure leads to an approximation which is shown, in various quasi-two-dimensional test systems, to be very accurate in comparison with the exact-exchange potential and thus a considerable improvement over the commonly applied local-density approximation.
Fil: Pittalis, S.. Freie Universität Berlin; Alemania. University of Missouri; Estados Unidos. European Theoretical Spectroscopy Facility; Estados Unidos
Fil: Räsänen, E.. Universidad de Jyvaskyla; Finlandia
Fil: Proetto, Cesar Ramon. Freie Universität Berlin; Alemania. European Theoretical Spectroscopy Facility; Estados Unidos. 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
description We extend the Becke-Johnson approximation of the exchange potential to two dimensions. We prove and demonstrate that a direct extension of the underlying formalism may lead to divergent behavior of the potential. We derive a cure to the approach by enforcing the gauge invariance and correct asymptotic behavior of the exchange potential. The procedure leads to an approximation which is shown, in various quasi-two-dimensional test systems, to be very accurate in comparison with the exact-exchange potential and thus a considerable improvement over the commonly applied local-density approximation.
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/11336/124768
Pittalis, S.; Räsänen, E.; Proetto, Cesar Ramon; Becke-Johnson-type exchange potential for two-dimensional systems; American Physical Society; Physical Review B: Condensed Matter and Materials Physics; 81; 11; 3-2010; 1151081-1151087
0163-1829
1098-0121
CONICET Digital
CONICET
url http://hdl.handle.net/11336/124768
identifier_str_mv Pittalis, S.; Räsänen, E.; Proetto, Cesar Ramon; Becke-Johnson-type exchange potential for two-dimensional systems; American Physical Society; Physical Review B: Condensed Matter and Materials Physics; 81; 11; 3-2010; 1151081-1151087
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.81.115108
info:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevB.81.115108
info:eu-repo/semantics/altIdentifier/arxiv/https://arxiv.org/abs/0909.0364
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 13.087074

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