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

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.

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Cited by in corpus (5)

• CP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations
• Quantum Ring-Polymer Contraction Method: Including nuclear quantum effects at no additional computational cost in comparison to ab-initio molecular dynamics
• Nuclear quantum effects in liquid water from path-integral simulations using an ab initio force matching approach
• Inverse simulated annealing for the determination of amorphous structures
• Accurate Sampling with Noisy Forces from Approximate Computing