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

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$_4$).