Density-functional versus wave-function methods: Toward a benchmark for the jellium surface energy

Detalhes bibliográficos
Autor(a) principal: Yan, Zidan
Data de Publicação: 2000
Outros Autores: Perdew, John P., Kurth, Stefan, Fiolhais, Carlos, Almeida, Luís
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
Texto Completo: http://hdl.handle.net/10316/12367
https://doi.org/10.1103/PhysRevB.61.2595
Resumo: For the surface energy of jellium at alkali-metal densities, the local-density approximation (LDA) and more advanced density-functional methods disagree strongly with the wave-function-based Fermi hypernetted-chain and diffusion Monte Carlo methods. We present a wave-vector interpolation correction to the generalized gradient approximation which gives jellium surface energies consistent with two other estimates based on advanced density functionals. LDA makes compensating errors at intermediate and small wave vectors. Studies of small jellium clusters also support the density-functional estimate for the jellium surface energy
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spelling Density-functional versus wave-function methods: Toward a benchmark for the jellium surface energyFor the surface energy of jellium at alkali-metal densities, the local-density approximation (LDA) and more advanced density-functional methods disagree strongly with the wave-function-based Fermi hypernetted-chain and diffusion Monte Carlo methods. We present a wave-vector interpolation correction to the generalized gradient approximation which gives jellium surface energies consistent with two other estimates based on advanced density functionals. LDA makes compensating errors at intermediate and small wave vectors. Studies of small jellium clusters also support the density-functional estimate for the jellium surface energyThe American Physical Society2000-01-15info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://hdl.handle.net/10316/12367http://hdl.handle.net/10316/12367https://doi.org/10.1103/PhysRevB.61.2595engPhysical Review B. 61:4 (2000) 2595–25980163-1829Yan, ZidanPerdew, John P.Kurth, StefanFiolhais, CarlosAlmeida, Luísinfo:eu-repo/semantics/openAccessreponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãoinstacron:RCAAP2020-11-06T17:00:06Zoai:estudogeral.uc.pt:10316/12367Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T20:59:53.132353Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãofalse
dc.title.none.fl_str_mv Density-functional versus wave-function methods: Toward a benchmark for the jellium surface energy
title Density-functional versus wave-function methods: Toward a benchmark for the jellium surface energy
spellingShingle Density-functional versus wave-function methods: Toward a benchmark for the jellium surface energy
Yan, Zidan
title_short Density-functional versus wave-function methods: Toward a benchmark for the jellium surface energy
title_full Density-functional versus wave-function methods: Toward a benchmark for the jellium surface energy
title_fullStr Density-functional versus wave-function methods: Toward a benchmark for the jellium surface energy
title_full_unstemmed Density-functional versus wave-function methods: Toward a benchmark for the jellium surface energy
title_sort Density-functional versus wave-function methods: Toward a benchmark for the jellium surface energy
author Yan, Zidan
author_facet Yan, Zidan
Perdew, John P.
Kurth, Stefan
Fiolhais, Carlos
Almeida, Luís
author_role author
author2 Perdew, John P.
Kurth, Stefan
Fiolhais, Carlos
Almeida, Luís
author2_role author
author
author
author
dc.contributor.author.fl_str_mv Yan, Zidan
Perdew, John P.
Kurth, Stefan
Fiolhais, Carlos
Almeida, Luís
description For the surface energy of jellium at alkali-metal densities, the local-density approximation (LDA) and more advanced density-functional methods disagree strongly with the wave-function-based Fermi hypernetted-chain and diffusion Monte Carlo methods. We present a wave-vector interpolation correction to the generalized gradient approximation which gives jellium surface energies consistent with two other estimates based on advanced density functionals. LDA makes compensating errors at intermediate and small wave vectors. Studies of small jellium clusters also support the density-functional estimate for the jellium surface energy
publishDate 2000
dc.date.none.fl_str_mv 2000-01-15
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://hdl.handle.net/10316/12367
http://hdl.handle.net/10316/12367
https://doi.org/10.1103/PhysRevB.61.2595
url http://hdl.handle.net/10316/12367
https://doi.org/10.1103/PhysRevB.61.2595
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv Physical Review B. 61:4 (2000) 2595–2598
0163-1829
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv The American Physical Society
publisher.none.fl_str_mv The American Physical Society
dc.source.none.fl_str_mv reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
instacron:RCAAP
instname_str Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
instacron_str RCAAP
institution RCAAP
reponame_str Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
collection Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
repository.name.fl_str_mv Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
repository.mail.fl_str_mv
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