Ab initio Hartree–Fock calculations for periodic systems

Abstract

The present status of the application of Hartree–Fock theory to periodic systems using gaussian basis sets is reviewed. The most important technical aspects are discussed in a language close to that of the molecular theoretician, so that the method can be seen as similar to a molecular calculation but with a number of extra features, both simplifying and complicating. The level of agreement currently achieved between theory and experiment for such data as lattice parameters, X-ray structure factors and electron momentum distributions (Compton profiles) is illustrated. The considerable potential for exploiting a number of the ideas stemming from periodic systems in the context of calculations on large molecules is highlighted.