Nonlocal orbital-free kinetic energy density functional for semiconductors

Abstract

We propose a nonlocal kinetic energy density functional (KEDF) for semiconductors based on the expected asymptotic behavior of its susceptibility function. The KEDF's kernel depends on both the electron density and the reduced density gradient, with an internal parameter formally related to the material's static dielectric constant. We determine the accuracy of the KEDF within orbital-free density functional theory (DFT) by applying it to a variety of common semiconductors. With only two adjustable parameters, the KEDF reproduces quite well the exact noninteracting KEDF (i.e., Kohn-Sham DFT) predictions of bulk moduli, equilibrium volumes, and equilibrium energies. The two parameters in our KEDF are sensitive primarily to changes in the local crystal structure (such as atomic coordination number) and exhibit good transferability between different tetrahedrally-bonded phases. This local crystal structure dependence is rationalized by considering Thomas-Fermi dielectric screening theory.