HARTREE-FOCK CORE LOCAL-DENSITY-APPROXIMATION VALENCE PSEUDOPOTENTIALS

We derive the pseudopotential for an atom in which all the electrons are subject to a Hartree-Fock exchange potential arising from the core electrons, and a Kohn-Sham exchange-correlation potential arising from the valence electrons. When this ionic pseudopotential is transferred to a crystal, the self-consistent valence exchange-correlation potential has the simple form V(XC)val = V(XC)(rho-val). We show by explicit calculations of the lattice constants, cohesive energies, and bulk moduli of Na and GaAs that this pseudopotential is of similar quality, but has certain computational advantages over, a strictly local-density-approximation (LDA) pseudopotential with V(XC)val = V(XC)(rho-total) - V(XC)(rho-core). It is far superior to the LDA pseudopotential with V(XC)val = V(XC)(rho-val).