Fully Self-Consistent Hartree-Fock Calculation of Jellium Slabs: Exact Treatment of Exchange Operator

Hongjun Luo, Wolfgang Hackbusch, Heinz-Jürgen Flad, and Dietmar Kolb

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Submission date: 24. Sep. 2007 (revised version: June 2008)
published in: Physical review / B, 78 (2008) 3, art-no. 035136 
DOI number (of the published article): 10.1103/PhysRevB.78.035136
Bibtex
with the following different title: Fully self-consistent Hartree-Fock calculation of jellium slabs : exact treatment of the exchange operator
PACS-Numbers: 71.10.Ca, 73.20.At, 31.15.Ne
Keywords and phrases: Jellium slab, hartree-fock, surface energy, work function

Abstract:
We present Hartree-Fock surface energies, work functions and dipole barriers for a Jellium slab model at different electron densities and slab widths. The fully self-consistent calculations take into account the nonlocal exchange coupling of the momentum parallel to the surface with the perpendicular component of the orbitals. Typical oscillations due to quantum size effects have been observed. Our results provide lower and upper bounds for the Hartree-Fock surface energy and work function of the semi-infinite jellium model which can serve as benchmarks for previously reported variational calculations performed with different types of non-self-consistent orbitals. Furthermore we observed the expected characteristic band structures and electron densities, i.e., vanishing density of states at the Fermi energy and pronounced Friedel oscillations at jellium surfaces. In order to resolve the perpendicular components of the orbitals we have used a wavelet based interpolating scaling function basis.