Efficient measurement of linear susceptibilities in molecular simulations: application to aging supercooled liquids.
We propose a novel method to measure time-dependent linear susceptibilities in molecular simulations, which does not require the use of nonequilibrium simulations, subtraction techniques, or fluctuation-dissipation theorems. The main idea is an exact reformulation of linearly perturbed quantities in terms of observables accessible in a single unperturbed trajectory. We apply these ideas to supercooled liquids in a nonequilibrium aging regime. We show that previous work had underestimated deviations from fluctuation-dissipation relations in the case of a Lennard-Jones system, while our results for silica are in qualitative disagreement with earlier results.
Berthier
Ludovic
L
Laboratoire des Colloïdes, Verres et Nanomatériaux, UMR 5587, Université Montpellier II and CNRS, 34095 Montpellier, France.