On-the-fly reparametrization of pairwise dispersion interactions for accurate and efficient molecular dynamics: Phase diagram of white phosphorus

TL;DR

This paper introduces a method for real-time reparametrization of pairwise dispersion interactions in molecular dynamics, enabling accurate phase diagram calculations of white phosphorus with improved efficiency.

Contribution

It presents a novel on-the-fly reparametrization technique for dispersion interactions that enhances the accuracy and efficiency of molecular dynamics simulations.

Findings

Successfully computed phase transitions of white phosphorus.

Achieved high accuracy with linear-scaling dispersion correction.

Demonstrated efficient application in molecular dynamics simulations.

Abstract

Accurate estimation of the contribution from dispersion interactions to the total energy is important for many molecular systems and low-dimensional solids. In this work we demonstrate how the recently developed linear-scaling many-body dispersion correction method can be efficiently applied in molecular dynamics simulations while keeping high accuracy. This is achieved by reparametrization of the effective pairwise dispersion interactions on the fly during the simulation. We demonstrate this method by computing order-disorder and solid-liquid transitions of the phase diagram of white phosphorus (P$_4$).