On the optimal calculation of the pair correlation function for an orthorombic system

TL;DR

This paper introduces a new computational method for efficiently calculating pair correlation functions in orthorhombic systems, demonstrated through the radial distribution function of shock compressed liquid hydrogen.

Contribution

A novel algorithm for calculating pair correlation functions in orthorhombic systems with improved efficiency.

Findings

Efficient computation of pair correlation functions demonstrated.

Application to shock compressed liquid hydrogen.

Potential for broad use in material simulations.

Abstract

We present a new computational method to calculate arbitrary pair correlation functions of an orthorombic system in the most efficient way. The algorithm is demonstrated by the calculation of the radial distribution function of shock compressed liquid hydrogen.