Real-Space Multiple Scattering Theory Method: Formalism and Applications

Abstract

ABSTRACTDifferent forms of the real-space multiple scattering theory (RS-MST) formalism are compared in order to understand its convergence behavior with respect to truncation in the angular momentum expansions. In particular the so-called “folding method” or (1,n) mode is considered, in which the renormalized t-matrix T of the semi-infinite system has the dimension of n (n > 1) repeating units and the self-consistent equation for T is constructed by adding and contracting one such unit. It has been demonstrated in previous studies of layered structures that the folding method converges rapidly in both angular momentum (L) and site (n) indices and yields accurate results. The convergence behavior is an important factor to be considered in applying the various forms of the RS-MST method to layered structures as well as other systems with extended defects.