Information-theory-based solution of the inverse problem in classical statistical mechanics

Details Information-theory-based solution of the inverse problem in classical statistical mechanics Information-theory-based solution of the inverse problem in classical statistical mechanics

2010-06-18

arxiv.org/abs/1006.3656v2

Physical Review E 82, 021128 (2010)

Physics

Condensed Matter

Statistical Mechanics

9 pages, 2 figures

Scientific paper

10.1103/PhysRevE.82.021128

We present a procedure for the determination of the interaction potential from the knowledge of the radial pair distribution function. The method, realized inside an inverse Monte Carlo simulation scheme, is based on the application of the Maximum Entropy Principle of information theory and the interaction potential emerges as the asymptotic expression of the transition probability. Results obtained for high density monoatomic fluids are very satisfactory and provide an accurate extraction of the potential, despite a modest computational effort.

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