Multiple-scattering treatment of surfaces and interfaces

A formally exact method for treating semi-infinite solids and thus for evaluating the Green's function at or near surface regions is presented. This method is based on a combined real-space--reciprocal-space formulation of the well-known Korringa-Kohn-Rostoker multiple-scattering theory or Green's function method and can be used to study a variety of physically important problems such as impurities, substitutional or interstitial, near surfaces or interfaces, surface reconstruction, and others. The advantages and computational requirements of the formalism are discussed