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Determination of the interaction potential from the pair distribution function: An inverse Monte Carlo technique

AuthorsAlmarza, Noé G. ; Lomba, Enrique
KeywordsInverse Monte Carlo
Effective potential
Issue Date3-Jul-2003
PublisherAmerican Physical Society
CitationPhysical Review - Section E - Statistical Nonlinear and Soft Matter Physics
AbstractIn this work we present an efficient procedure to evaluate effective pair potentials compatible with “experimental” distribution functions using a Monte Carlo simulation scheme. Using computer simulation results for the pair distribution functions, we have applied the method to a Lennard-Jones fluid and to a model of liquid aluminum. In both cases the procedure was able to recover with high accuracy the actual interaction potential of the systems. Moreover, the procedure can easily incorporate additional information, for instance, thermodynamic properties, in order to improve the reliability of the results. © 2003 The American Physical Society
Description© 2003 The American Physical Society
Publisher version (URL)http://link.aps.org/doi/10.1103/PhysRevE.68.011202
Appears in Collections:(IQFR) Artículos
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