Measuring glass entropies with population annealing

Abstract

We combine population annealing Monte Carlo and several thermodynamic integration techniques to measure equilibrium vibrational and configurational entropies in the metastable fluid regime beyond the dynamic glass transition. We obtain results for a three-dimensional binary mixture hard sphere system. Our results suggest that the configurational entropy vanishes before the equilibrium pressure diverges, which implies that an underlying thermodynamic glass transition exists for this system. The computational methods are general and can be applied to a variety of glass forming systems but are restricted to small system sizes.

Weighted averages in population annealing: Analysis and general framework

“…This so-called weighted averaging scheme [12] thus allows one to obtain better results on limited hardware, to distribute the simulation effort over independent computing systems, and to rectify deficiencies in equilibration a posteriori by adding further runs to the analysis. While this method has been used in studies of spin glasses [8,12], hard-sphere mixtures [19,20] and large-q Potts models [21], an in-depth analysis of the details of bias reduction and possible pitfalls has not been presented. The aim of this work is to close this gap using the Ising ferromagnet and the Ising spin glass in two dimensions as toy models while providing a more comprehensive picture of weighted averaging through new notions, a more explicit notation and enhanced mathematical rigor.…”