Cluster expansion method and its application in computational materials science
作者： Qu Wu , Bing He , Tao Song , Jian Gao , Siqi Shi
DOI: 10.1016/J.COMMATSCI.2016.08.034
关键词:
摘要: Abstract As an approximate computation method, cluster expansion is a power series of the partition function, which was proposed by Mayer in 1941. In computational materials science, often applied to pipelining models calculation. this paper, we outline historical background science and firstly, introduce system formalism. Then review applications science. Especially, for combination first-principles calculation Monte Carlo simulation, popular model with expansion, detailed steps are presented.
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