Self-Consistent Pseudopotential for Si

Abstract

The possibility of self-consistency within the pseudopotential method is demonstrated for Si. A smooth real-space model potential for ${\mathrm{Si}}^{4+}$ is shown to lead to a pseudopotential which is self-consistent with its pseudocharge density in the Hartree-Fock-Slater sense, and gives an energy-band spectrum whose optical gaps agree with experiment.