Cluster expansion method and its application in computational materials science

As an approximate computation method, cluster expansion is a power series expansion of the partition function, which was proposed by Mayer in 1941. In computational materials science, cluster expansion is often applied to pipelining models of materials calculation. In this paper, we outline the historical background of computational materials science and cluster expansion firstly, and introduce cluster system and cluster expansion formalism. Then we review the applications of cluster expansion in computational materials science. Especially, for the combination of first-principles calculation and Monte Carlo simulation, which is a popular pipelining model of materials calculation with cluster expansion, the detailed calculation steps are presented. (C) 2016 Elsevier B.V. All rights reserved.