Reverse Monte Carlo modelling of the structure of disordered materials with RMC++: A new implementation of the algorithm in C++

Guillaume Evrard, László Pusztai

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109 Citations (Scopus)

Abstract

The basic reverse Monte Carlo algorithm, as applied primarily for the study of disordered systems, is introduced, using an example of a new reverse Monte Carlo computer code. RMC++ is a new implementation of the RMC algorithm in C++. Its main purpose is to provide the community with a fast, flexible and documented code for RMC simulations, compatible with the rmca distribution. The source code, the documentation and the executable files are made available through the Internet. The flexibility of the code is exemplified by the implementation of a 'molecular move' step in the Metropolis algorithm. This feature, as well as a performance comparison, is illustrated with simulations performed for molecular liquids such as CCl4 and C2Cl 4.

Original languageEnglish
Pages (from-to)S1-S13
JournalJournal of Physics Condensed Matter
Volume17
Issue number5 SPEC. ISS.
DOIs
Publication statusPublished - Feb 9 2005

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ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics

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