Ab initio Hartree-Fock computation of electronic static structure factor of crystalline insulators: benchmark results on LiF

Abstract

In this paper we present a fully ab initio Hartree-Fock approach aimed at calculating the static structure factor of crystalline insulators at arbitrary values of momentum transfer. In particular, we outline the computation of the incoherent scattering function, the component of the structure factor which governs the incoherent x-ray scattering from solids. The presented theory is applied to crystalline LiF to obtain benchmark Hartree-Fock values for its incoherent scattering function. Benchmark theoretical values such as this, can be combined with the experimentally measured static structure factor, to understand the influence of electron correlation effects on cohesive properties of solids.