交换蒙特卡罗算法的慢动力学特性。

IF 2.8 2区 化学 Q3 CHEMISTRY, PHYSICAL
The Journal of Physical Chemistry B Pub Date : 2024-12-12 Epub Date: 2024-12-01 DOI:10.1021/acs.jpcb.4c06702
Kumpei Shiraishi, Ludovic Berthier
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引用次数: 0

摘要

交换蒙特卡罗算法引入了非物理动态规则,加快了对过冷液体结构空间的探索。它的成功引发了关于致密液体缓慢动力学的性质和物理起源以及交换运动如何影响它的深刻问题。我们提供了一个详细的分析由交换蒙特卡罗算法产生的慢动力学在非常低的温度在两个玻璃形成模型。我们发现交换动力学的减速在质上不同于其局部蒙特卡罗对应,在单粒子和集体水平上都有相当大的抑制动态异质性。我们的研究结果表明,交换运动极大地减少了局部动力学约束,导致近高斯和扩散动力学和弱增长的动态相关长度尺度。静态波动和动态波动的比较表明,交换蒙特卡罗算法是一种近乎最优的局部均衡算法,这表明进一步的进展必然涉及集体或驱动算法。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Characterizing the Slow Dynamics of the Swap Monte Carlo Algorithm.

The swap Monte Carlo algorithm introduces nonphysical dynamic rules to accelerate the exploration of the configuration space of supercooled liquids. Its success raises deep questions regarding the nature and physical origin of the slow dynamics of dense liquids and how it is affected by swap moves. We provide a detailed analysis of the slow dynamics generated by the swap Monte Carlo algorithm at very low temperatures in two glass-forming models. We find that the slowing down of the swap dynamics is qualitatively distinct from its local Monte Carlo counterpart, with considerably suppressed dynamic heterogeneity at both single-particle and collective levels. Our results suggest that local kinetic constraints are drastically reduced by swap moves, leading to nearly Gaussian and diffusive dynamics and weakly growing dynamic correlation length scales. The comparison between static and dynamic fluctuations shows that swap Monte Carlo is a nearly optimal local equilibrium algorithm, suggesting that further progress should necessarily involve collective or driven algorithms.

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来源期刊
CiteScore
5.80
自引率
9.10%
发文量
965
审稿时长
1.6 months
期刊介绍: An essential criterion for acceptance of research articles in the journal is that they provide new physical insight. Please refer to the New Physical Insights virtual issue on what constitutes new physical insight. Manuscripts that are essentially reporting data or applications of data are, in general, not suitable for publication in JPC B.
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