On reverse Monte Carlo constraints and model reproduction

George Opletal, Timothy C. Petersen, Amanda S. Barnard, Salvy P. Russo

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5 Citations (Scopus)


Reverse Monte Carlo (RMC) simulations were performed to investigate the effectiveness of any combination of five experimentally motivated constraints on the reproduction of a test case, a ternary ab initio model. It was found that low energy structures fitting a variety of constraints commonly used in the RMC methodology could still provide an incorrect description of the chemical structural unit populations in multi-elemental systems. It is shown that the use of an elemental bond type constraint is an effective way to avoid this.

Original languageEnglish
Pages (from-to)1547-1551
Number of pages5
JournalJournal of Computational Chemistry
Issue number17
Publication statusPublished - 30 Jun 2017


  • ab initio
  • atomistic reconstruction
  • constraints
  • Reverse Monte Carlo

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