On the theoretical aspects of inverse methods: Reverse Monte Carlo simulation or potential determination?

Gergely Tóth, András Baranyai

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

We studied and evaluated the two simulation-assisted inverse methods: potential determination and the reverse Monte Carlo method. First, we proved that one step of the iterative scheme of Lyubartsev and Laaksonen corresponds to a perturbative potential determination of a dilute gas. Second, we performed reverse molecular dynamics simulations to study the dynamics of the system governed by the formal potential of X2 the acceptance-criterion function in the stochastic scheme. We found that the dynamics is unrealistic. These results indicate the need for caution when one attempts to calculate dynamical properties with reverse Monte Carlo-like methods.

Original languageEnglish
Pages (from-to)S159-S166
JournalJournal of Physics Condensed Matter
Volume17
Issue number5 SPEC. ISS.
DOIs
Publication statusPublished - Feb 9 2005

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics

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