Cluster recursion method of a non-orthogonal basis

Abstract

We propose a new recursion algorithm which is applicable to the electronic structure calculations of disordered materials using a non-orthogonal basis (NOB) set. This recursion approach is based on matrix algebra (modified Householder method) and takes central cluster states as ‘initial states’ of the calculation of the electronic Green functions. Some example calculations on the electronic density of states (DOS) of regular lattices are presented to demonstrate the applicability of the present method. It is shown that the NOB cluster recursion method is stable in numerical computations and practically does not produce any spurious or unphysical structures both for the site diagonal and intersite Green functions.