An ab initio Hartree-Fock pseudopotential approach to the ground-state properties of Si

Abstract

An ab initio Hartree-Fock (HF) pseudopotential approach to the ground-state properties of silicon is presented. The methods used is the plane-wave self-consistent band calculation in the HF approximation. Results for the equilibrium lattice constant, cohesive energy, bulk modulus, charge density and band structure are given. The correlation contribution neglected in the HF approximation is discussed.