Understanding the swap Monte Carlo algorithm in a size-polydisperse model glassformer.

Abstract

The dynamics of a polydisperse model glassformer are investigated by augmenting molecular dynamics (MD) simulation with swap Monte Carlo (SMC). Three variants of the SMC algorithm are analyzed with regard to convergence and performance. We elucidate the microscopic mechanism responsible for the drastic speed-up of structural relaxation at low temperature. It manifests in a stepwise increase of the mean-squared displacement when the timescale between the application of swap sweeps is significantly larger than a characteristic microscopic timescale. Compared to Newtonian dynamics, with the hybrid MD-SMC dynamics the glass transition shifts to a lower temperature and a different temperature dependence of the localization length is found.