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arXiv · 2112.12875

A novel Bayesian approach to the computation of the configurational density of states

Felipe Moreno·Sergio Davis·Joaquín Peralta
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Abstract

In this work we develop and implement a novel Bayesian method for computing the DOS of a system. This method is based on the use of a test function with adjustable parameters and we use Bayes theorem to find the best parameters given a certain number of measurements done on the system. This measurements can be done in any ensemble defined by a distribution function. We found that the algorithm can find the DOS in a reasonable amount of time, and that if the test function is suitable enough, the DOS found by the algorithm is very close to the true DOS.

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BibTeXRIS

Felipe Moreno, Sergio Davis, Joaquín Peralta. 2021-12-23. A novel Bayesian approach to the computation of the configurational density of states. https://arxiv.org/abs/2112.12875

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