Reverse energy partitioning-An efficient algorithm for computing the density of states, partition functions, and free energy of solids.


A robust and model free Monte Carlo simulation method is proposed to address the challenge in computing the classical density of states and partition function of solids. Starting from the minimum configurational energy, the algorithm partitions the entire energy range in the increasing energy direction ("upward") into subdivisions whose integrated density… (More)
DOI: 10.1063/1.4961386


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