Universal correction for the Becke-Johnson exchange potential

Autores
E. Rasanen; S. Pittalis; Proetto, Cesar Ramon
Año de publicación
2010
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The Becke-Johnson exchange potential [A. D. Becke and E. R. Johnson, J. Chem. Phys. 124, 221101 (2006)] has been successfully used in electronic structure calculations within density-functional theory. However, in its original form, the potential may dramatically fail in systems with non-Coulombic external potentials, or in the presence of external magnetic or electric fields. Here, we provide a system-independent correction to the Becke-Johnson approximation by (i) enforcing its gauge-invariance and (ii) making it exact for any single-electron system. The resulting approximation is then better designed to deal with current-carrying states and recovers the correct asymptotic behavior for systems with any number of electrons. Tests of the resulting corrected exchange potential show very good results for a hydrogen chain in an electric field and for a four-electron harmonium in a magnetic field.
Fil: E. Rasanen. Universidad de Jyvaskyla; Finlandia
Fil: S. Pittalis. University of Missouri; Estados Unidos. Freie Universität Berlin; Alemania. European Theoretical Spectroscopy Facility; Estados Unidos
Fil: Proetto, Cesar Ramon. European Theoretical Spectroscopy Facility; Estados Unidos. Freie Universität Berlin; Alemania. Comisión Nacional de Energía Atómica. Centro Atómico Bariloche; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Patagonia Norte; Argentina
Materia
DFT
Becke-Johnson 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:11336/124773
Acceder
id CONICETDig_d22021ef0c310c5cba1fac8bc5a33886
oai_identifier_str oai:ri.conicet.gov.ar:11336/124773
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Universal correction for the Becke-Johnson exchange potentialE. RasanenS. PittalisProetto, Cesar RamonDFTBecke-Johnson exchange potentialhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The Becke-Johnson exchange potential [A. D. Becke and E. R. Johnson, J. Chem. Phys. 124, 221101 (2006)] has been successfully used in electronic structure calculations within density-functional theory. However, in its original form, the potential may dramatically fail in systems with non-Coulombic external potentials, or in the presence of external magnetic or electric fields. Here, we provide a system-independent correction to the Becke-Johnson approximation by (i) enforcing its gauge-invariance and (ii) making it exact for any single-electron system. The resulting approximation is then better designed to deal with current-carrying states and recovers the correct asymptotic behavior for systems with any number of electrons. Tests of the resulting corrected exchange potential show very good results for a hydrogen chain in an electric field and for a four-electron harmonium in a magnetic field.Fil: E. Rasanen. Universidad de Jyvaskyla; FinlandiaFil: S. Pittalis. University of Missouri; Estados Unidos. Freie Universität Berlin; Alemania. European Theoretical Spectroscopy Facility; Estados UnidosFil: Proetto, Cesar Ramon. European Theoretical Spectroscopy Facility; Estados Unidos. Freie Universität Berlin; Alemania. Comisión Nacional de Energía Atómica. Centro Atómico Bariloche; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Patagonia Norte; ArgentinaAmerican Institute of Physics2010-01info: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/11336/124773E. Rasanen; S. Pittalis; Proetto, Cesar Ramon; Universal correction for the Becke-Johnson exchange potential; American Institute of Physics; Journal of Chemical Physics; 132; 4; 1-2010; 441121-4411250021-9606CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://aip.scitation.org/doi/10.1063/1.3300063info:eu-repo/semantics/altIdentifier/doi/10.1063/1.3300063info:eu-repo/semantics/altIdentifier/arxiv/https://arxiv.org/abs/0909.1477info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-11-05T09:39:51Zoai:ri.conicet.gov.ar:11336/124773instacron: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 09:39:52.131CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Universal correction for the Becke-Johnson exchange potential
title Universal correction for the Becke-Johnson exchange potential
spellingShingle Universal correction for the Becke-Johnson exchange potential
E. Rasanen
DFT
Becke-Johnson exchange potential
title_short Universal correction for the Becke-Johnson exchange potential
title_full Universal correction for the Becke-Johnson exchange potential
title_fullStr Universal correction for the Becke-Johnson exchange potential
title_full_unstemmed Universal correction for the Becke-Johnson exchange potential
title_sort Universal correction for the Becke-Johnson exchange potential
dc.creator.none.fl_str_mv E. Rasanen
S. Pittalis
Proetto, Cesar Ramon
author E. Rasanen
author_facet E. Rasanen
S. Pittalis
Proetto, Cesar Ramon
author_role author
author2 S. Pittalis
Proetto, Cesar Ramon
author2_role author
author
dc.subject.none.fl_str_mv DFT
Becke-Johnson exchange potential
topic DFT
Becke-Johnson 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 The Becke-Johnson exchange potential [A. D. Becke and E. R. Johnson, J. Chem. Phys. 124, 221101 (2006)] has been successfully used in electronic structure calculations within density-functional theory. However, in its original form, the potential may dramatically fail in systems with non-Coulombic external potentials, or in the presence of external magnetic or electric fields. Here, we provide a system-independent correction to the Becke-Johnson approximation by (i) enforcing its gauge-invariance and (ii) making it exact for any single-electron system. The resulting approximation is then better designed to deal with current-carrying states and recovers the correct asymptotic behavior for systems with any number of electrons. Tests of the resulting corrected exchange potential show very good results for a hydrogen chain in an electric field and for a four-electron harmonium in a magnetic field.
Fil: E. Rasanen. Universidad de Jyvaskyla; Finlandia
Fil: S. Pittalis. University of Missouri; Estados Unidos. Freie Universität Berlin; Alemania. European Theoretical Spectroscopy Facility; Estados Unidos
Fil: Proetto, Cesar Ramon. European Theoretical Spectroscopy Facility; Estados Unidos. Freie Universität Berlin; Alemania. Comisión Nacional de Energía Atómica. Centro Atómico Bariloche; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Patagonia Norte; Argentina
description The Becke-Johnson exchange potential [A. D. Becke and E. R. Johnson, J. Chem. Phys. 124, 221101 (2006)] has been successfully used in electronic structure calculations within density-functional theory. However, in its original form, the potential may dramatically fail in systems with non-Coulombic external potentials, or in the presence of external magnetic or electric fields. Here, we provide a system-independent correction to the Becke-Johnson approximation by (i) enforcing its gauge-invariance and (ii) making it exact for any single-electron system. The resulting approximation is then better designed to deal with current-carrying states and recovers the correct asymptotic behavior for systems with any number of electrons. Tests of the resulting corrected exchange potential show very good results for a hydrogen chain in an electric field and for a four-electron harmonium in a magnetic field.
publishDate 2010
dc.date.none.fl_str_mv 2010-01
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/11336/124773
E. Rasanen; S. Pittalis; Proetto, Cesar Ramon; Universal correction for the Becke-Johnson exchange potential; American Institute of Physics; Journal of Chemical Physics; 132; 4; 1-2010; 441121-441125
0021-9606
CONICET Digital
CONICET
url http://hdl.handle.net/11336/124773
identifier_str_mv E. Rasanen; S. Pittalis; Proetto, Cesar Ramon; Universal correction for the Becke-Johnson exchange potential; American Institute of Physics; Journal of Chemical Physics; 132; 4; 1-2010; 441121-441125
0021-9606
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://aip.scitation.org/doi/10.1063/1.3300063
info:eu-repo/semantics/altIdentifier/doi/10.1063/1.3300063
info:eu-repo/semantics/altIdentifier/arxiv/https://arxiv.org/abs/0909.1477
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 Institute of Physics
publisher.none.fl_str_mv American Institute of Physics
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_ 1847976928220282880
score 13.087074

Publicaciones similares