Hartree-Fockab initioapproaches to the solution of some solid-state problems: state of the art and prospects

Abstract The state of the art of Hartree-Fock (HF) computational schemes for use in solid-state physics is reviewed. Particular attention is devoted to the perfect crystal problem: the fundamental techniques are discussed, and the computational difficulties are presented. It is shown that present-day HF schemes compare favourably with those based on density functional theories in a number of instances; in particular, in the determination of the one-electron properties of covalent and ionic crystals which do not contain heavy atoms, and in the chemical and structural characterization of their surfaces. However order to find extensive application in solid-state physics, HF schemes need further development: the possible implementation of pseudopotential techniques, correlation corrections, and embedding schemes is discussed.