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.
|Journal||Journal of Physics: Conference Series|
|Publication status||Published - 2014|
|Event||7th Brazilian Meeting on Simulational Physics 2013 - Joao Pessoa, Paraiba, Brazil|
Duration: 5 Aug 2013 → 10 Aug 2013
ASJC Scopus subject areas
- Physics and Astronomy(all)