On reverse Monte Carlo constraints and model reproduction

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

doi:10.1002/jcc.24799

On reverse Monte Carlo constraints and model reproduction

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

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

11 Citations (Scopus)

Abstract

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 language	English
Pages (from-to)	1547-1551
Number of pages	5
Journal	Journal of Computational Chemistry
Volume	38
Issue number	17
DOIs	https://doi.org/10.1002/jcc.24799
Publication status	Published - 30 Jun 2017
Externally published	Yes

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10.1002/jcc.24799

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title = "On reverse Monte Carlo constraints and model reproduction",

abstract = "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.",

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author = "George Opletal and Petersen, {Timothy C.} and Barnard, {Amanda S.} and Russo, {Salvy P.}",

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AU - Opletal, George

AU - Petersen, Timothy C.

AU - Barnard, Amanda S.

AU - Russo, Salvy P.

PY - 2017/6/30

Y1 - 2017/6/30

N2 - 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.

AB - 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.

KW - Reverse Monte Carlo

KW - ab initio

KW - atomistic reconstruction

KW - constraints

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U2 - 10.1002/jcc.24799

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JF - Journal of Computational Chemistry

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ER -

On reverse Monte Carlo constraints and model reproduction

Abstract

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