Nonreversible Markov chain Monte Carlo algorithm for efficient generation of Self-Avoiding Walks

07/24/2021

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by   Hanqing Zhao, et al.

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We introduce an efficient nonreversible Markov chain Monte Carlo algorithm to generate self-avoiding walks with a variable endpoint. In two dimensions, the new algorithm slightly outperforms the two-move nonreversible Berretti-Sokal algorithm introduced by H. Hu, X. Chen, and Y. Deng in <cit.>, while for three-dimensional walks, it is 3–5 times faster. The new algorithm introduces nonreversible Markov chains that obey global balance and allows for three types of elementary moves on the existing self-avoiding walk: shorten, extend or alter conformation without changing the walk's length.