Direct determination of two-body potentials from measured pair structures

We developed and tested a numerical scheme for solving a systematically discretized version of the Born-Green-Yvon equation. We collected histograms for the two- and three-body distribution functions from Monte Carlo simulations of the Lennard-Jones liquid. The discretized pair-potential were obtained by solving a set of linear equations where the number of unknowns was given by the number of bins of the pair-correlation function. Using this scheme we were able to recover the Lennard-Jones pair-potential of the simulations with good accuracy. We found that the technique is not very sensitive for the statistics of the correlation functions but requires small bin size. We applied the method for three-particle correlation functions calculated from Reverse Monte Carlo (RMC) simulations to test the performance of different possible RMC algorithms. (C) 2000 Elsevier Science B.V. All rights reserved.