Monte Carlo simulations are widely employed to measure the physical properties of glass-forming liquids in thermal equilibrium. Combined with local Monte Carlo moves, the Metropolis algorithm can also be used to simulate the relaxation dynamics, thus offering an efficient alternative to molecular dynamics. Monte Carlo simulations are, however, more versatile because carefully designed Monte Carlo algorithms can more efficiently sample the rugged free energy landscape characteristic of glassy systems. After a brief overview of Monte Carlo studies of glass-formers, we define and implement a series of Monte Carlo algorithms in a three-dimensional model of polydisperse hard spheres. We show that the standard local Metropolis algorithm is the slowest and that implementing collective moves or breaking detailed balance enhances the efficiency of the Monte Carlo sampling. We use time correlation functions to provide a microscopic interpretation of these observations. Seventy years after its invention, the Monte Carlo method remains the most efficient and versatile tool to compute low-temperature properties in supercooled liquids.
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21 September 2024
Research Article|
September 16 2024
Monte Carlo simulations of glass-forming liquids beyond Metropolis
Special Collection:
Monte Carlo methods, 70 years after Metropolis et al. (1953)
Ludovic Berthier
;
Ludovic Berthier
a)
(Conceptualization, Supervision, Writing – original draft, Writing – review & editing)
1
Laboratoire Charles Coulomb (L2C), Université de Montpellier & CNRS (UMR 5221)
, 34095 Montpellier, France
2
Gulliver, UMR CNRS 7083, ESPCI Paris, PSL Research University
, 75005 Paris, France
a)Author to whom correspondence should be addressed: [email protected]
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Federico Ghimenti
;
Federico Ghimenti
(Software, Writing – original draft, Writing – review & editing)
3
Laboratoire Matière et Systèmes Complexes (MSC), Université Paris Cité & CNRS (UMR 7057)
, 75013 Paris, France
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Frédéric van Wijland
Frédéric van Wijland
(Conceptualization, Supervision, Writing – original draft, Writing – review & editing)
3
Laboratoire Matière et Systèmes Complexes (MSC), Université Paris Cité & CNRS (UMR 7057)
, 75013 Paris, France
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a)Author to whom correspondence should be addressed: [email protected]
J. Chem. Phys. 161, 114105 (2024)
Article history
Received:
June 28 2024
Accepted:
September 02 2024
Citation
Ludovic Berthier, Federico Ghimenti, Frédéric van Wijland; Monte Carlo simulations of glass-forming liquids beyond Metropolis. J. Chem. Phys. 21 September 2024; 161 (11): 114105. https://doi.org/10.1063/5.0225978
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