Nonempirical density functionals investigated for jellium: Spin polarized surfaces, spherical clusters, and bulk linear response

• Autor(a) principal: Tao, Jianmin
• Data de Publicação: 2008
• Outros Autores: Perdew, John P., Almeida, Luís Miguel, Fiolhais, Carlos, Kümmel, Stephan
• Tipo de documento: Artigo
• Idioma: eng
• Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
• Texto Completo: http://hdl.handle.net/10316/12356; https://doi.org/10.1103/PhysRevB.77.245107

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