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

Wheatley, Richard J.; Do, Hainam

Abstract

© 2016 Author(s). 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.

Citation

Wheatley, R. J., & Do, H. (2016). Reverse energy partitioning - An efficient algorithm for computing the density of states, partition functions, and free energy of solids. Journal of Chemical Physics, 145(8), 084116. https://doi.org/10.1063/1.4961386

• Journal Article Type: Article
• Acceptance Date: Aug 8, 2016
• Online Publication Date: Aug 30, 2016
• Publication Date: Aug 30, 2016
• Deposit Date: Dec 12, 2017
• Journal: Journal of Chemical Physics
• Print ISSN: 0021-9606
• Electronic ISSN: 1089-7690
• Publisher: American Institute of Physics
• Peer Reviewed: Peer Reviewed
• Volume: 145
• Issue: 8
• Pages: 084116
• DOI: https://doi.org/10.1063/1.4961386
• Public URL: https://nottingham-repository.worktribe.com/output/1122605
• PMID: 00038387