Utilize este identificador para referenciar este registo:
https://hdl.handle.net/10316/12356
Título: | Nonempirical density functionals investigated for jellium: Spin polarized surfaces, spherical clusters, and bulk linear response | Autor: | Tao, Jianmin Perdew, John P. Almeida, Luís Miguel Fiolhais, Carlos Kümmel, Stephan |
Data: | 5-Jun-2008 | Editora: | The American Physical Society | Citação: | Physical Review B. 77 (2008) 245107/1-14 | Resumo: | Jellium, a simple model of metals, is a standard testing ground for density functionals both for bulk and for surface properties. Earlier tests show that the Tao–Perdew–Staroverov–Scuseria (TPSS) nonempirical metageneralized gradient approximation (meta-GGA) for the exchange-correlation energy yields more accurate surface energies than the local spin density (LSD) approximation for spin-unpolarized jellium. In this study, work functions and surface energies of a jellium metal in the presence of “internal” and external magnetic fields are calculated with LSD, Perdew–Burke–Ernzerhof (PBE) GGA, and TPSS meta-GGA and its predecessor, the nearly nonempirical Perdew–Kurth–Zupan–Blaha meta-GGA, using self-consistent LSD orbitals and densities. The results show that (i) For normal bulk densities, the surface correlation energy is the same in TPSS as in PBE, as it should be since TPSS strives to represent a self-correlation correction to PBE; (ii) Normal surface density profiles can be scaled uniformly to the low-density or strong-interaction limit, and TPSS provides an estimate for that limit that is consistent with (but probably more accurate than) other estimates; (iii) For both normal and low densities, TPSS provides the same description of surface magnetism as PBE, suggesting that these approximations may be generally equivalent for magnetism. The energies of jellium spheres with up to 106 electrons are calculated using density functionals and compared to those obtained with diffusion quantum Monte Carlo data, including our estimate for the fixed-node correction. Typically, while PBE energies are too low for spheres with more than about two electrons, LSD and TPSS are accurate there. We confirm that curvature energies are lower in PBE and TPSS than in LSD. Finally, we calculate the linear response of bulk jellium using these density functionals and find that not only LSD but also PBE GGA and TPSS meta-GGA yield a linear response in good agreement with that of the quantum Monte Carlo method, for wave vectors of the perturbing external potential up to twice the Fermi wave vector | URI: | https://hdl.handle.net/10316/12356 | ISSN: | 1098-0121 | DOI: | 10.1103/PhysRevB.77.245107 | Direitos: | openAccess |
Aparece nas coleções: | FCTUC Física - Artigos em Revistas Internacionais |
Ficheiros deste registo:
Ficheiro | Descrição | Tamanho | Formato | |
---|---|---|---|---|
Nonempirical density functionals investigated for jellium.pdf | 292.26 kB | Adobe PDF | Ver/Abrir | |
Erratum Nonempirical density functionals.pdf | 20.95 kB | Adobe PDF | Ver/Abrir |
Citações SCOPUSTM
23
Visto em 23/set/2024
Citações WEB OF SCIENCETM
5
26
Visto em 2/set/2024
Visualizações de página 50
457
Visto em 1/out/2024
Downloads 50
548
Visto em 1/out/2024
Google ScholarTM
Verificar
Altmetric
Altmetric
Todos os registos no repositório estão protegidos por leis de copyright, com todos os direitos reservados.