Efficient measurement of point-to-set correlations and overlap fluctuations in glass-forming liquids

The Journal of Chemical Physics
Ludovic BerthierSho Yaida

Abstract

Cavity point-to-set correlations are real-space tools to detect the roughening of the free-energy landscape that accompanies the dynamical slowdown of glass-forming liquids. Measuring these correlations in model glass formers remains, however, a major computational challenge. Here, we develop a general parallel-tempering method that provides orders-of-magnitude improvement for sampling and equilibrating configurations within cavities. We apply this improved scheme to the canonical Kob-Andersen binary Lennard-Jones model for temperatures down to the mode-coupling theory crossover. Most significant improvements are noted for small cavities, which have thus far been the most difficult to study. This methodological advance also enables us to study a broader range of physical observables associated with thermodynamic fluctuations. We measure the probability distribution of overlap fluctuations in cavities, which displays a non-trivial temperature evolution. The corresponding overlap susceptibility is found to provide a robust quantitative estimate of the point-to-set length scale requiring no fitting. By resolving spatial fluctuations of the overlap in the cavity, we also obtain quantitative information about the geometry of overlap...Continue Reading

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Citations

Oct 27, 2017·Proceedings of the National Academy of Sciences of the United States of America·Ludovic BerthierSho Yaida
Jun 25, 2016·Physical Review Letters·Ludovic BerthierMisaki Ozawa
May 3, 2019·The Journal of Chemical Physics·Ludovic BerthierCamille Scalliet
Jun 24, 2019·The Journal of Chemical Physics·Cristian BalbuenaEzequiel R Soulé
Mar 10, 2019·The Journal of Chemical Physics·Ludovic BerthierGilles Tarjus
Apr 5, 2019·Nature Communications·Ludovic BerthierSho Yaida
Sep 1, 2019·The Journal of Chemical Physics·Misaki OzawaLudovic Berthier
Oct 16, 2016·Physical Review. E·Sho YaidaGilles Tarjus
Feb 10, 2017·The Journal of Chemical Physics·David J Wales
Sep 8, 2018·Physical Review Letters·Indrajit TahSmarajit Karmakar

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