A Hartree–Fock ab initio band-structure calculation employing Wannier-type orbitals

Abstract

An ab initio Wannier-function-based approach to electronic ground-state calculations for crystalline solids is outlined. Using a linear combination of atomic orbitals, the infinite character of the solid is rigorously taken into account. The Hartree–Fock ground-state energy, cohesive energy, lattice constant and bulk modulus are calculated in an ab initio manner, as demonstrated for sodium chloride, using basis sets close to the Hartree–Fock limit. The Hartree–Fock band-structure can be recovered with the current approach and agrees with that obtained from a Bloch-orbital-based calculation. The advantage of the present approach lies in its capability to include electron correlation effects for crystalline insulators by means of quantum chemical procedures.