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Glassy dynamics in a glass-forming liquid: A first-principles study of toluene

Florian Pabst1,* and Stefano Baroni1,2

  • *Contact author: fpabst@sissa.it

Phys. Rev. E 111, L023401 – Published 18 February, 2025

DOI: https://doi.org/10.1103/PhysRevE.111.L023401

Abstract

The microscopic understanding of the dramatic increase in viscosity of liquids when cooled toward the glass transition is a major unresolved issue in condensed matter physics. Here, we use machine learning methods to accelerate molecular dynamics simulations with first-principles accuracy for the glass-former toluene. We show that the increase in viscosity is intimately linked to the increasing number of dynamically correlated molecules N*. While certain hallmark features of glassy dynamics, like physical aging, are linked to N* as well, others, like relaxation stretching, are not.

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