Thomas–Fermi approach to density functional theory: binding energy for atomic systems

Autores
Di Rocco, Hector Omar; Lanzini, Fernando Gabriel; Aguiar, J. C.
Año de publicación
2016
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
In this work, we re-examine the Thomas-Fermi (TF) formalism as an approach to the calculation of atomic binding energies. We focus on the concept of electron density as the central magnitude, and the way in which the different contributions to the total energy can be evaluated from it. Total energies of simple atoms (Z=2 to 10) are calculated using three different analytical approximations for the electronic density, and the results are compared with those obtained within the Hartree-Fock model.
Fil: Di Rocco, Hector Omar. Universidad Nacional del Centro de la Pcia.de Bs.as.. Centro de Investigaciones En Física E Ingeniería del Centro de la Provincia de Buenos Aires. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tandil. Centro de Investigaciones En Física E Ingeniería del Centro de la Provincia de Buenos Aires. Provincia de Buenos Aires. Gobernación. Comision de Invest.científicas. Centro de Investigaciones En Física E Ingeniería del Centro de la Provincia D; Argentina
Fil: Lanzini, Fernando Gabriel. Universidad Nacional del Centro de la Provincia de Buenos Aires. Facultad de Ciencias Exactas. Instituto de Física de Materiales; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Aguiar, J. C.. Autoridad Regulatoria Nuclear; Argentina
Materia
Thomas-Fermi
Dft
Atoms
Molecules
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:11336/18280
Acceder
id CONICETDig_fb59a4f7428da48ab61471828beb790d
oai_identifier_str oai:ri.conicet.gov.ar:11336/18280
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Thomas–Fermi approach to density functional theory: binding energy for atomic systemsDi Rocco, Hector OmarLanzini, Fernando GabrielAguiar, J. C.Thomas-FermiDftAtomsMoleculeshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1In this work, we re-examine the Thomas-Fermi (TF) formalism as an approach to the calculation of atomic binding energies. We focus on the concept of electron density as the central magnitude, and the way in which the different contributions to the total energy can be evaluated from it. Total energies of simple atoms (Z=2 to 10) are calculated using three different analytical approximations for the electronic density, and the results are compared with those obtained within the Hartree-Fock model.Fil: Di Rocco, Hector Omar. Universidad Nacional del Centro de la Pcia.de Bs.as.. Centro de Investigaciones En Física E Ingeniería del Centro de la Provincia de Buenos Aires. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tandil. Centro de Investigaciones En Física E Ingeniería del Centro de la Provincia de Buenos Aires. Provincia de Buenos Aires. Gobernación. Comision de Invest.científicas. Centro de Investigaciones En Física E Ingeniería del Centro de la Provincia D; ArgentinaFil: Lanzini, Fernando Gabriel. Universidad Nacional del Centro de la Provincia de Buenos Aires. Facultad de Ciencias Exactas. Instituto de Física de Materiales; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Aguiar, J. C.. Autoridad Regulatoria Nuclear; ArgentinaIop Publishing2016-06info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/18280Di Rocco, Hector Omar; Lanzini, Fernando Gabriel; Aguiar, J. C.; Thomas–Fermi approach to density functional theory: binding energy for atomic systems; Iop Publishing; European Journal Of Physics; 37; 6; 6-2016; 1-16; 0654020143-0807CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1088/0143-0807/37/6/065402info:eu-repo/semantics/altIdentifier/url/http://iopscience.iop.org/article/10.1088/0143-0807/37/6/065402/metainfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:20:10Zoai:ri.conicet.gov.ar:11336/18280instacron: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:34982025-10-22 11:20:11.192CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Thomas–Fermi approach to density functional theory: binding energy for atomic systems
title Thomas–Fermi approach to density functional theory: binding energy for atomic systems
spellingShingle Thomas–Fermi approach to density functional theory: binding energy for atomic systems
Di Rocco, Hector Omar
Thomas-Fermi
Dft
Atoms
Molecules
title_short Thomas–Fermi approach to density functional theory: binding energy for atomic systems
title_full Thomas–Fermi approach to density functional theory: binding energy for atomic systems
title_fullStr Thomas–Fermi approach to density functional theory: binding energy for atomic systems
title_full_unstemmed Thomas–Fermi approach to density functional theory: binding energy for atomic systems
title_sort Thomas–Fermi approach to density functional theory: binding energy for atomic systems
dc.creator.none.fl_str_mv Di Rocco, Hector Omar
Lanzini, Fernando Gabriel
Aguiar, J. C.
author Di Rocco, Hector Omar
author_facet Di Rocco, Hector Omar
Lanzini, Fernando Gabriel
Aguiar, J. C.
author_role author
author2 Lanzini, Fernando Gabriel
Aguiar, J. C.
author2_role author
author
dc.subject.none.fl_str_mv Thomas-Fermi
Dft
Atoms
Molecules
topic Thomas-Fermi
Dft
Atoms
Molecules
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 this work, we re-examine the Thomas-Fermi (TF) formalism as an approach to the calculation of atomic binding energies. We focus on the concept of electron density as the central magnitude, and the way in which the different contributions to the total energy can be evaluated from it. Total energies of simple atoms (Z=2 to 10) are calculated using three different analytical approximations for the electronic density, and the results are compared with those obtained within the Hartree-Fock model.
Fil: Di Rocco, Hector Omar. Universidad Nacional del Centro de la Pcia.de Bs.as.. Centro de Investigaciones En Física E Ingeniería del Centro de la Provincia de Buenos Aires. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tandil. Centro de Investigaciones En Física E Ingeniería del Centro de la Provincia de Buenos Aires. Provincia de Buenos Aires. Gobernación. Comision de Invest.científicas. Centro de Investigaciones En Física E Ingeniería del Centro de la Provincia D; Argentina
Fil: Lanzini, Fernando Gabriel. Universidad Nacional del Centro de la Provincia de Buenos Aires. Facultad de Ciencias Exactas. Instituto de Física de Materiales; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Aguiar, J. C.. Autoridad Regulatoria Nuclear; Argentina
description In this work, we re-examine the Thomas-Fermi (TF) formalism as an approach to the calculation of atomic binding energies. We focus on the concept of electron density as the central magnitude, and the way in which the different contributions to the total energy can be evaluated from it. Total energies of simple atoms (Z=2 to 10) are calculated using three different analytical approximations for the electronic density, and the results are compared with those obtained within the Hartree-Fock model.
publishDate 2016
dc.date.none.fl_str_mv 2016-06
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/11336/18280
Di Rocco, Hector Omar; Lanzini, Fernando Gabriel; Aguiar, J. C.; Thomas–Fermi approach to density functional theory: binding energy for atomic systems; Iop Publishing; European Journal Of Physics; 37; 6; 6-2016; 1-16; 065402
0143-0807
CONICET Digital
CONICET
url http://hdl.handle.net/11336/18280
identifier_str_mv Di Rocco, Hector Omar; Lanzini, Fernando Gabriel; Aguiar, J. C.; Thomas–Fermi approach to density functional theory: binding energy for atomic systems; Iop Publishing; European Journal Of Physics; 37; 6; 6-2016; 1-16; 065402
0143-0807
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1088/0143-0807/37/6/065402
info:eu-repo/semantics/altIdentifier/url/http://iopscience.iop.org/article/10.1088/0143-0807/37/6/065402/meta
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
_version_ 1846781689064325120
score 12.982451

Publicaciones similares