Conceptual and technical improvement of the reverse Monte Carlo algorithm

Gergely Tóth, A. Baranyai

Research output: Contribution to journalArticle

31 Citations (Scopus)

Abstract

We performed Metropolis Monte Carlo and a comprehensive set of reverse Monte Carlo simulations using the same Lennard-Jones liquid to analyze the algorithmic correctness of the latter method. We found that the present reverse Monte Carlo technique is biased because it samples relatively disordered arrangements more often than ordered ones, which leads to a poor acceptance ratio and questionable relevance to the structure of the real system. On the basis of our results, we propose changes in the algorithm. To remove the deficiency we applied a combined acceptance criterion, which in addition to the very restrictive difference minimization procedure, uses an entropy related factor to select from the possible configurations. Further improvement can be achieved if the simulations are performed on the structure factor and the radial distribution function simultaneously. If the radial distribution function is the target function, incorporation of the r-dependent measurement error in the acceptance criterion is essential to obtain results similar in quality to the structure function techniques. The modifications enhance the performance of the reverse Monte Carlo method without increasing the computational effort.

Original languageEnglish
Pages (from-to)7402-7408
Number of pages7
JournalThe Journal of Chemical Physics
Volume107
Issue number18
Publication statusPublished - Nov 8 1997

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acceptability
Distribution functions
radial distribution
Measurement errors
distribution functions
Monte Carlo methods
Entropy
Monte Carlo method
Liquids
simulation
entropy
optimization
liquids
configurations
Monte Carlo simulation

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Conceptual and technical improvement of the reverse Monte Carlo algorithm. / Tóth, Gergely; Baranyai, A.

In: The Journal of Chemical Physics, Vol. 107, No. 18, 08.11.1997, p. 7402-7408.

Research output: Contribution to journalArticle

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