Direct comparison of optimized effective potential and Hartree-Fock self-consistent calculations for jellium slabs

• Autores: Luo, H.; Horowitz, Claudio; Flad, H. J.; Proetto, Cesar Ramon; Hackbusch, W.
• Año de publicación: 2012
• Idioma: inglés
• Tipo de recurso: artículo
• Materia: Dft; Hartree Fock; Exchange Potential
• Institución: Consejo Nacional de Investigaciones Científicas y Técnicas

We present a direct comparison of the exchange-only optimized effective potential (x-OEP) method, originating from density functional theory, with Hartree-Fock (HF) results for jellium slabs of finite width, based on fully self-consistent calculations. The nonlocal character of the HF exchange potential causes a coupling of the momentum parallel to the slab surface with the perpendicular component of the orbitals. This results in an entirely different energy-band structure close to the Fermi surface and in terms of bandwidth, as compared with the x-OEP energy-band structure. Good agreement between x-OEP and HF calculations for jellium slabs has been observed for Friedel oscillations of the electron density, surface energies, and dipole barriers, as well as for electrostatic and averaged exchange potentials. However, marked differences appear between x-OEP and HF work functions for narrow slabs, which is in contrast to the good agreement of ionization energies reported for finite systems. On the other hand, we present evidence that both work functions are very similar in the limit of very wide slabs.
Fil: Luo, H.. Institut für Mathematik in den Naturwissenschaften. Max-Planck; Alemania
Fil: Horowitz, Claudio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Fil: Flad, H. J.. Technische Universität Berlin. Institut für Mathematik; Alemania
Fil: Proetto, Cesar Ramon. Comisión Nacional de Energía Atómica. Gerencia del Área de Energía Nuclear. Instituto Balseiro; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Hackbusch, W.. Institut für Mathematik in den Naturwissenschaften. Max-Planck; Alemania