Convergence of the augmented-space recursion

Abstract

In this communication we study the convergence of the augmented-space recursion and illustrate the errors produced because of using only a finite part of the full augmented space and termination of the recursion after a finite number of steps. We illustrate this by using a TB-LMTO-based augmented-space formalism for a 50 - 50 AgPd alloy and studying how the moments of the density of states, the Fermi energy and the band energy converge