MCGR: An Inverse Method for Deriving the Pair Correlation Function

Abstract

MCGR (Monte Carlo determination of G(r)) is an inverse method for determining the pair correlation function from the structure factor. In this paper we describe the algorithm in detail, including recent developments such as the possible application of coordination constraints, Gaussian smoothing of peak shapes and the ability to subtract a (quadratic) polynomial background. We will illustrate how these have important practical implications for the way that experiments can be performed. Examples of the applications of MCGR to liquids/glasses and crystalline materials will be given.