On the inner workings of Monte Carlo codes

D Dubbeldam and A Torres-Knoop and KS Walton, MOLECULAR SIMULATION, 39, 1253-1292 (2013).

DOI: 10.1080/08927022.2013.819102

We review state-of-the-art Monte Carlo (MC) techniques for computing fluid coexistence properties (Gibbs simulations) and adsorption simulations in nanoporous materials such as zeolites and metal-organic frameworks. Conventional MC is discussed and compared to advanced techniques such as reactive MC, configurational-bias Monte Carlo and continuous fractional MC. The latter technique overcomes the problem of low insertion probabilities in open systems. Other modern methods are (hyper-)parallel tempering, Wang-Landau sampling and nested sampling. Details on the techniques and acceptance rules as well as to what systems these techniques can be applied are provided. We highlight consistency tests to help validate and debug MC codes.

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