A relationship between the weighted density approximation and the local-scaling transformation version of density functional theory

Autores
Pis Diez, Reinaldo; Karasiev, Valentin V.
Año de publicación
2003
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
A relationship between the auxiliary density, ρ̃(r), defined within the framework of the weighted density approximation and the kinetic energy modulating factor, AN([ρ(r)];r), which appears in the local-scaling transformation version of density functional theory is presented. This relationship imposes the condition of positiveness on the kinetic energy modulating factor and this, in turn, leads to an important mathematical condition on any approximation kinetic energy density functional. It is shown that two well-known approximate kinetic energy functionals do not satisfy the above relationship at distances very close to the nucleus. By forcing a given approximate kinetic energy density functional to obey the above condition, both the kinetic and exchange energies can be obtained within a framework similar to that of the weighted density approximation. Results on some closed-shell atomic systems provide support for those ideas.
Fil: Pis Diez, Reinaldo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina
Fil: Karasiev, Valentin V.. Instituto Venezolano de Investigaciones Científicas; Venezuela
Materia
AUXILIARY DENSITY
KINETIC ENERGY
FACTOR
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:11336/181528
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/181528
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling A relationship between the weighted density approximation and the local-scaling transformation version of density functional theoryPis Diez, ReinaldoKarasiev, Valentin V.AUXILIARY DENSITYKINETIC ENERGYFACTORhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1A relationship between the auxiliary density, ρ̃(r), defined within the framework of the weighted density approximation and the kinetic energy modulating factor, AN([ρ(r)];r), which appears in the local-scaling transformation version of density functional theory is presented. This relationship imposes the condition of positiveness on the kinetic energy modulating factor and this, in turn, leads to an important mathematical condition on any approximation kinetic energy density functional. It is shown that two well-known approximate kinetic energy functionals do not satisfy the above relationship at distances very close to the nucleus. By forcing a given approximate kinetic energy density functional to obey the above condition, both the kinetic and exchange energies can be obtained within a framework similar to that of the weighted density approximation. Results on some closed-shell atomic systems provide support for those ideas.Fil: Pis Diez, Reinaldo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; ArgentinaFil: Karasiev, Valentin V.. Instituto Venezolano de Investigaciones Científicas; VenezuelaIOP Publishing2003-06info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/181528Pis Diez, Reinaldo; Karasiev, Valentin V.; A relationship between the weighted density approximation and the local-scaling transformation version of density functional theory; IOP Publishing; Journal of Physics B: Atomic, Molecular and Optical Physics; 36; 13; 6-2003; 2881-28900953-4075CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://iopscience.iop.org/article/10.1088/0953-4075/36/13/317info:eu-repo/semantics/altIdentifier/doi/10.1088/0953-4075/36/13/317info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:36:57Zoai:ri.conicet.gov.ar:11336/181528instacron: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:34982025-09-29 09:36:57.349CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv A relationship between the weighted density approximation and the local-scaling transformation version of density functional theory
title A relationship between the weighted density approximation and the local-scaling transformation version of density functional theory
spellingShingle A relationship between the weighted density approximation and the local-scaling transformation version of density functional theory
Pis Diez, Reinaldo
AUXILIARY DENSITY
KINETIC ENERGY
FACTOR
title_short A relationship between the weighted density approximation and the local-scaling transformation version of density functional theory
title_full A relationship between the weighted density approximation and the local-scaling transformation version of density functional theory
title_fullStr A relationship between the weighted density approximation and the local-scaling transformation version of density functional theory
title_full_unstemmed A relationship between the weighted density approximation and the local-scaling transformation version of density functional theory
title_sort A relationship between the weighted density approximation and the local-scaling transformation version of density functional theory
dc.creator.none.fl_str_mv Pis Diez, Reinaldo
Karasiev, Valentin V.
author Pis Diez, Reinaldo
author_facet Pis Diez, Reinaldo
Karasiev, Valentin V.
author_role author
author2 Karasiev, Valentin V.
author2_role author
dc.subject.none.fl_str_mv AUXILIARY DENSITY
KINETIC ENERGY
FACTOR
topic AUXILIARY DENSITY
KINETIC ENERGY
FACTOR
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv A relationship between the auxiliary density, ρ̃(r), defined within the framework of the weighted density approximation and the kinetic energy modulating factor, AN([ρ(r)];r), which appears in the local-scaling transformation version of density functional theory is presented. This relationship imposes the condition of positiveness on the kinetic energy modulating factor and this, in turn, leads to an important mathematical condition on any approximation kinetic energy density functional. It is shown that two well-known approximate kinetic energy functionals do not satisfy the above relationship at distances very close to the nucleus. By forcing a given approximate kinetic energy density functional to obey the above condition, both the kinetic and exchange energies can be obtained within a framework similar to that of the weighted density approximation. Results on some closed-shell atomic systems provide support for those ideas.
Fil: Pis Diez, Reinaldo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina
Fil: Karasiev, Valentin V.. Instituto Venezolano de Investigaciones Científicas; Venezuela
description A relationship between the auxiliary density, ρ̃(r), defined within the framework of the weighted density approximation and the kinetic energy modulating factor, AN([ρ(r)];r), which appears in the local-scaling transformation version of density functional theory is presented. This relationship imposes the condition of positiveness on the kinetic energy modulating factor and this, in turn, leads to an important mathematical condition on any approximation kinetic energy density functional. It is shown that two well-known approximate kinetic energy functionals do not satisfy the above relationship at distances very close to the nucleus. By forcing a given approximate kinetic energy density functional to obey the above condition, both the kinetic and exchange energies can be obtained within a framework similar to that of the weighted density approximation. Results on some closed-shell atomic systems provide support for those ideas.
publishDate 2003
dc.date.none.fl_str_mv 2003-06
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/11336/181528
Pis Diez, Reinaldo; Karasiev, Valentin V.; A relationship between the weighted density approximation and the local-scaling transformation version of density functional theory; IOP Publishing; Journal of Physics B: Atomic, Molecular and Optical Physics; 36; 13; 6-2003; 2881-2890
0953-4075
CONICET Digital
CONICET
url http://hdl.handle.net/11336/181528
identifier_str_mv Pis Diez, Reinaldo; Karasiev, Valentin V.; A relationship between the weighted density approximation and the local-scaling transformation version of density functional theory; IOP Publishing; Journal of Physics B: Atomic, Molecular and Optical Physics; 36; 13; 6-2003; 2881-2890
0953-4075
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://iopscience.iop.org/article/10.1088/0953-4075/36/13/317
info:eu-repo/semantics/altIdentifier/doi/10.1088/0953-4075/36/13/317
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 IOP Publishing
publisher.none.fl_str_mv IOP Publishing
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 13.070432

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