A HARTREE-FOCK AB-INITIO BAND-STRUCTURE CALCULATION EMPLOYING WANNIER-TYPE ORBITALS

An ab initio Wannier-function-based approach to electronic ground-stat e calculations for crystalline solids is outlined. Using a linear comb ination of atomic orbitals, the infinite character of the solid is rig orously taken into account. The Hartree-Fock ground-state energy, cohe sive 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 b e recovered with the current approach and agrees with that obtained fr om a Bloch-orbital-based calculation. The advantage of the present app roach lies in its capability to include electron correlation effects f or crystalline insulators by means of quantum chemical procedures. (C) 1998 Elsevier Science B.V.