Histogram-free multicanonical Monte Carlo sampling to calculate the density of states
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Publication:6159539
DOI10.1016/J.CPC.2018.09.025arXiv1811.07715OpenAlexW2897625512MaRDI QIDQ6159539FDOQ6159539
Authors: Alfred C. K. Farris, Ying Wai Li, Markus Eisenbach 
Publication date: 5 May 2023
Published in: Computer Physics Communications (Search for Journal in Brave)
Abstract: We report a new multicanonical Monte Carlo algorithm to obtain the density of states for physical systems with continuous state variables in statistical mechanics. Our algorithm is able to obtain a closed-form expression for the density of states expressed in a chosen basis set, instead of a numerical array of finite resolution as in previous variants of this class of MC methods such as the multicanonical sampling and Wang-Landau sampling. This is enabled by storing the visited states directly and avoiding the explicit collection of a histogram. This practice also has the advantage of avoiding undesirable artificial errors caused by the discretization and binning of continuous state variables. Our results show that this scheme is capable of obtaining converged results with a much reduced number of Monte Carlo steps, leading to a significant speedup over existing algorithms.
Full work available at URL: https://arxiv.org/abs/1811.07715
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