An alternative method for the calculation of joint probability distributions. Application to the expectation of the triplet invariant

Abstract

This paper presents a completely new method for the calculation of expectations (and thus joint probability distributions) of structure factors or phase invariants. As an example, a first approximation of the expectation of the triplet invariant (up to a constant) is given and acomplexnumber is obtained. Instead of considering the atomic vector positions or reciprocal vectors as the fundamental random variables, the method samples over all functions (distributions) with a given number of atoms and given Patterson function. The aim of this paper was to explore the feasibility of the method, so the easiest problem was chosen: the calculation of the expectation value of the triplet invariant inP1. Calculation of the jointprobabilitydistribution of the triplet is not performed here but will be done in the future.