Efficiency and scaling of the screened Korringa–Kohn–Rostoker method for large-scale calculations

Abstract

Within the screened Green's function electronic-structure method, we show that highly-accurate, total-energy calculations can be performed in k -space representation with O (N 1+ϵ ) scaling where, for many systems, including the most of metallic alloys, ϵ =0–0.2. Such O (N) scaling is achieved by making use of iterative methods for matrix inversion in combination with sparse-matrix techniques. We discuss initial findings for inter-dependence of iterative method, preconditioner, and sparsity to achieve efficiency. For density of states calculations scaling depends significantly on the accuracy desired.