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

N. G. Almarza and E. Lomba
Phys. Rev. E 68, 011202 – Published 3 July 2003
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Abstract

In 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.

  • Received 15 November 2002

DOI:https://doi.org/10.1103/PhysRevE.68.011202

©2003 American Physical Society

Authors & Affiliations

N. G. Almarza and E. Lomba

  • Instituto de Química Física, Rocasolano (CSIC), C/ Serrano 119, E-28006 Madrid, Spain

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Vol. 68, Iss. 1 — July 2003

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