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

Within the screened Greenʹs function electronic-structure method, we show that highly-accurate, total-energy calculations can be performed in k-space representation with O(N1+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.