On the direct calculation of localized HF orbitals in molecule clusters,layers and solids

It is shown that the computational effort involved in HF calculations can be considerably reduced by applying the following concepts: 1) the use of a localization operator for the direct determination of localized non-orthogonal HF orbitals, 2) the approximation of the interaction potential between different localization centres by a Hartree-like ansatz, 3) the successive calculation of many-body corrections to molecular properties such as the total energy. A numerical application to LiH layers and solid LiH is described.