Virial theorem and exact properties of density functionals for periodic systems

Autores
Mirhosseini, H.; Cangi, A.; Baldsiefen, T.; Sanna, A.; Proetto, Cesar Ramon; Gross, E. K. U.
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
In the framework of density functional theory, scaling and the virial theorem are essential tools for deriving the exact properties of density functionals. Preexisting mathematical difficulties in deriving the virial theorem via scaling for periodic systems are resolved via a particular scaling technique. This methodology is employed to derive universal properties of the exchange-correlation energy functional for periodic systems.
Fil: Mirhosseini, H.. Max Planck Institute of Microstructure Physics; Alemania
Fil: Cangi, A.. Max Planck Institute of Microstructure Physics; Alemania
Fil: Baldsiefen, T.. Max Planck Institute of Microstructure Physics; Alemania
Fil: Sanna, A.. Max Planck Institute of Microstructure Physics; Alemania
Fil: Proetto, Cesar Ramon. Max Planck Institute of Microstructure Physics; Alemania. Comisión Nacional de Energía Atómica. Centro Atómico Bariloche; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Gross, E. K. U.. Max Planck Institute of Microstructure Physics; Alemania
Materia
Virial Theorem
Scaling
Dft
Periodic Systems
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:11336/32910
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/32910
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Virial theorem and exact properties of density functionals for periodic systemsMirhosseini, H.Cangi, A.Baldsiefen, T.Sanna, A.Proetto, Cesar RamonGross, E. K. U.Virial TheoremScalingDftPeriodic Systemshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1In the framework of density functional theory, scaling and the virial theorem are essential tools for deriving the exact properties of density functionals. Preexisting mathematical difficulties in deriving the virial theorem via scaling for periodic systems are resolved via a particular scaling technique. This methodology is employed to derive universal properties of the exchange-correlation energy functional for periodic systems.Fil: Mirhosseini, H.. Max Planck Institute of Microstructure Physics; AlemaniaFil: Cangi, A.. Max Planck Institute of Microstructure Physics; AlemaniaFil: Baldsiefen, T.. Max Planck Institute of Microstructure Physics; AlemaniaFil: Sanna, A.. Max Planck Institute of Microstructure Physics; AlemaniaFil: Proetto, Cesar Ramon. Max Planck Institute of Microstructure Physics; Alemania. Comisión Nacional de Energía Atómica. Centro Atómico Bariloche; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Gross, E. K. U.. Max Planck Institute of Microstructure Physics; AlemaniaAmerican Physical Society2014-06info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/32910Mirhosseini, H.; Cangi, A.; Baldsiefen, T.; Sanna, A.; Proetto, Cesar Ramon; et al.; Virial theorem and exact properties of density functionals for periodic systems; American Physical Society; Physical Review B; 89; 22; 6-2014; 1-5; 2201020163-1829CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevB.89.220102info:eu-repo/semantics/altIdentifier/url/https://journals.aps.org/prb/abstract/10.1103/PhysRevB.89.220102info:eu-repo/semantics/altIdentifier/url/https://arxiv.org/abs/1405.5703info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:43:35Zoai:ri.conicet.gov.ar:11336/32910instacron: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 09:43:36.086CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Virial theorem and exact properties of density functionals for periodic systems
title Virial theorem and exact properties of density functionals for periodic systems
spellingShingle Virial theorem and exact properties of density functionals for periodic systems
Mirhosseini, H.
Virial Theorem
Scaling
Dft
Periodic Systems
title_short Virial theorem and exact properties of density functionals for periodic systems
title_full Virial theorem and exact properties of density functionals for periodic systems
title_fullStr Virial theorem and exact properties of density functionals for periodic systems
title_full_unstemmed Virial theorem and exact properties of density functionals for periodic systems
title_sort Virial theorem and exact properties of density functionals for periodic systems
dc.creator.none.fl_str_mv Mirhosseini, H.
Cangi, A.
Baldsiefen, T.
Sanna, A.
Proetto, Cesar Ramon
Gross, E. K. U.
author Mirhosseini, H.
author_facet Mirhosseini, H.
Cangi, A.
Baldsiefen, T.
Sanna, A.
Proetto, Cesar Ramon
Gross, E. K. U.
author_role author
author2 Cangi, A.
Baldsiefen, T.
Sanna, A.
Proetto, Cesar Ramon
Gross, E. K. U.
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv Virial Theorem
Scaling
Dft
Periodic Systems
topic Virial Theorem
Scaling
Dft
Periodic Systems
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 the framework of density functional theory, scaling and the virial theorem are essential tools for deriving the exact properties of density functionals. Preexisting mathematical difficulties in deriving the virial theorem via scaling for periodic systems are resolved via a particular scaling technique. This methodology is employed to derive universal properties of the exchange-correlation energy functional for periodic systems.
Fil: Mirhosseini, H.. Max Planck Institute of Microstructure Physics; Alemania
Fil: Cangi, A.. Max Planck Institute of Microstructure Physics; Alemania
Fil: Baldsiefen, T.. Max Planck Institute of Microstructure Physics; Alemania
Fil: Sanna, A.. Max Planck Institute of Microstructure Physics; Alemania
Fil: Proetto, Cesar Ramon. Max Planck Institute of Microstructure Physics; Alemania. Comisión Nacional de Energía Atómica. Centro Atómico Bariloche; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Gross, E. K. U.. Max Planck Institute of Microstructure Physics; Alemania
description In the framework of density functional theory, scaling and the virial theorem are essential tools for deriving the exact properties of density functionals. Preexisting mathematical difficulties in deriving the virial theorem via scaling for periodic systems are resolved via a particular scaling technique. This methodology is employed to derive universal properties of the exchange-correlation energy functional for periodic systems.
publishDate 2014
dc.date.none.fl_str_mv 2014-06
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/11336/32910
Mirhosseini, H.; Cangi, A.; Baldsiefen, T.; Sanna, A.; Proetto, Cesar Ramon; et al.; Virial theorem and exact properties of density functionals for periodic systems; American Physical Society; Physical Review B; 89; 22; 6-2014; 1-5; 220102
0163-1829
CONICET Digital
CONICET
url http://hdl.handle.net/11336/32910
identifier_str_mv Mirhosseini, H.; Cangi, A.; Baldsiefen, T.; Sanna, A.; Proetto, Cesar Ramon; et al.; Virial theorem and exact properties of density functionals for periodic systems; American Physical Society; Physical Review B; 89; 22; 6-2014; 1-5; 220102
0163-1829
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.89.220102
info:eu-repo/semantics/altIdentifier/url/https://journals.aps.org/prb/abstract/10.1103/PhysRevB.89.220102
info:eu-repo/semantics/altIdentifier/url/https://arxiv.org/abs/1405.5703
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
_version_ 1842268612070473728
score 13.13397

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