Ab-initio effective potentials in crystal Hartree-Fock theory

Abstract

Ab initio effective potential technique of Ewiget al is applicable directly to crystal Hartree-Fock formalism provided the effective potentials are suitably defined. Corresponding to every atom or every molecule by constructing a crystal one can assign a unit species configuration. The effective potentials in the crystal can be expressed as functions of lattice parameters in terms of integrals over the orbitals of this unit species. These expressions are in a more exact form than those usually employed in molecular calculations.