Simulating Phase Equilibria using Wang-Landau-Transition Matrix Monte Carlo

Katie A. Maerzke, Lili Gai, Peter T. Cummings, Clare McCabe*

*Corresponding author for this work

Research output: Contribution to journalConference articlepeer-review

12 Citations (Scopus)

Abstract

We will examine the strengths and weaknesses of the Wang-Landau and transition matrix Monte Carlo methods for simulating phase equilibria of continuous molecular systems alone and as a combined Wang-Landautransition matrix Monte Carlo algorithm. Although a combined Wang-Landau transition matrix Monte Carlo algorithm has been previously reported in the literature, the details of the method and a discussion of its performance for phase equilibria simulations has not been presented. The hybrid method combines the rapid initial estimate of the density of states from the Wang-Landau algorithm with the continual improvement in convergence of transition matrix Monte Carlo. The hybrid Wang-Landau-transition matrix (WL-TM) algorithm is found to be more efficient and has much better convergence properties than the Wang-Landau algorithm and is more robust than the transition matrix algorithm, enabling the simulations to reach relatively low reduced temperatures with ease.

Original languageEnglish
Article number012002
JournalJournal of Physics: Conference Series
Volume487
Issue number1
DOIs
Publication statusPublished - 2014
Event7th Brazilian Meeting on Simulational Physics 2013 - Joao Pessoa, Paraiba, Brazil
Duration: 5 Aug 201310 Aug 2013

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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