THEORY AND CONVERGENCE PROPERTIES OF THE SCREENED KORRINGA-KOHN-ROSTOKER METHOD

Within the framework of the generalized multiple-scattering theory, a conceptually clear and transparent derivation of the real-space screened Korringa-Kohn-Rostoker method is presented. It is suggested that, by a suitable choice of the reference system, a fast exponential spatial decay of the structure constants can be obtained. This opens the way to treat large-scale systems in real space with a computational complexity that scales more favorably than the usual increase with the third power of the number of atoms.