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

In this paper, we present a fully ab initio Hartree-Fock approach aimed at calculating the static structure factor of crystalline insulators at arbitr ary values of momentum transfer. In particular, we outline the computation of the incoherent scattering function, the component of the structure facto r that governs the incoherent x-ray scattering from solids. The presented t heory 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 cohe sive properties of solids. [S0163-1829(99)11231-1].