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arXiv · 2408.05528

Glassy Dynamics from First-Principles Simulations

Florian Pabst·Stefano Baroni
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Abstract

The microscopic understanding of the dramatic increase in viscosity of liquids when cooled towards 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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Florian Pabst, Stefano Baroni. 2024-08-10. Glassy Dynamics from First-Principles Simulations. https://doi.org/10.1103/physreve.111.l023401

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