On the uniqueness of the Reverse Monte Carlo simulation. I. Simple liquids, partial radial distribution functions

László Pusztai, Gergely Tóth

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Partial radial distribution functions of standard Monte Carlo simulations were used as input for Reverse Monte Carlo simulation, a novel method for structural modeling. From detailed comparison of the two independent (MC and RMC) particle configurations it has turned out that sufficiently close agreement in radial distribution functions involves deeper structural similarities. RMC results, i.e., particle configurations produced by RMC upon the basis of partial radial distribution functions, are therefore applicable for detailed analysis of the structure, giving new prospects for data evaluation in neutron diffraction method. As a result of extensive Reverse Monte Carlo simulations of this work some new aspects of the technique itself could be revealed.

Original languageEnglish
Pages (from-to)3042-3049
Number of pages8
JournalThe Journal of Chemical Physics
Issue number4
Publication statusPublished - Jan 1 1991


ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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