Exact-exchange Hartree-Fock calculations for periodic systems. V. Ground-state properties of silicon

Abstract

An all-electron ab initio calculation of the ground-state properties of silicon is presented. The method is the linear-combination-of-atomic-orbitals self-consistent-field Hartree-Fock scheme previously applied to first-row systems. Computational problems associated with the presence of large cores are discussed. The calculations have been performed using a minimal basis set (nine atomic orbitals per atom: $1s$, $2s$, $2p$, $3s$, $3p$ functions; $d$ orbitals are excluded). Results for total, binding, and correlation energy, band structure, charge distribution, and x-ray factors are given.