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

Hainam Do, Richard J. Wheatley

Research output: Journal PublicationArticlepeer-review

4 Citations (Scopus)

Abstract

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 of states is known. When combined with the density of states computed from the "downward" energy partitioning approach [H. Do, J. D. Hirst, and R. J. Wheatley, J. Chem. Phys. 135, 174105 (2011)], the equilibrium thermodynamic properties can be evaluated at any temperature and in any phase. The method is illustrated in the context of the Lennard-Jones system and can readily be extended to other molecular systems and clusters for which the structures are known.

Original languageEnglish
Article number084116
JournalJournal of Chemical Physics
Volume145
Issue number8
DOIs
Publication statusPublished - 28 Aug 2016
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy (all)
  • Physical and Theoretical Chemistry

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