Crystal structure analysis with the maximum entropy method

Abstract

The application of the Maximum Entropy Method (MEM) to crystal structure analysis is investigated. The phase problem leads to new higher order phase relations. Simple one-dimensional simulations are presented where the method solves the structure from initial random phases. It is argued that the peak-seeking nature of the MEM is ideally suited to crystallographic applications. It is suggested that there is an intimate relation between the MEM and the mum determinant method.