Correlation functions in a nonuniform, one-dimensional Classical Fluid: A comparison of Percus-Yevick and Monte Carlo Results

Publisher Website
Google Scholar
Abstract
We present a comparison of approximate integral-equation and Monte Carlo pair-correlation functions in a nonuniform, one-dimensional classical fluid. The approximate correlation functions are obtained by solving the Percus-Yevick equation for a nonuniform system and also by evaluating the Percus-Yevick pair-distribution function for a uniform system at an appropriate average density. We find that the former agree very well with the results of Monte Carlo grand-canonical-ensemble simulations but that the latter frequently underestimates the correlations in the inhomogeneous fluid, independent of the averaging scheme employed. Some implications are drawn concerning the suitability of direct-correlation functions determined by these methods for use in density-functional applications.