In molecular simulations, efficient methods for investigating equilibration and slow relaxation in dense systems are crucial yet challenging. This study focuses on the diffusional characteristics of monodisperse hard disk systems at equilibrium, comparing novel methodologies of event-chain Monte Carlo variants, specifically the Newtonian event-chain and straight event-chain algorithms. We systematically analyze both event-based and CPU time-based efficiency in liquid and solid phases, aiming to elucidate the microscopic mechanisms underlying structural relaxation. Our results demonstrate how chain length or duration, system size, and phase state influence the efficiency of diffusion dynamics, including hopping motion. This work provides insights into optimizing simulation techniques for highly packed systems and has the potential to improve our understanding of diffusion dynamics even in complex many-body systems.
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21 October 2024
Research Article|
October 17 2024
Microscopic mechanisms of diffusion dynamics: A comparative efficiency study of event-chain Monte Carlo variants in dense hard disk systems
Special Collection:
Monte Carlo methods, 70 years after Metropolis et al. (1953)
Daigo Mugita
;
Daigo Mugita
(Conceptualization, Data curation, Formal analysis, Investigation, Methodology, Project administration, Software, Validation, Visualization, Writing – original draft, Writing – review & editing)
Graduate School of Engineering, Nagoya Institute of Technology
, Nagoya 466-8555, Japan
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Masaharu Isobe
Masaharu Isobe
a)
(Conceptualization, Data curation, Formal analysis, Funding acquisition, Investigation, Methodology, Project administration, Resources, Software, Supervision, Validation, Visualization, Writing – original draft, Writing – review & editing)
Graduate School of Engineering, Nagoya Institute of Technology
, Nagoya 466-8555, Japan
a)Author to whom correspondence should be addressed: [email protected]
Search for other works by this author on:
a)Author to whom correspondence should be addressed: [email protected]
J. Chem. Phys. 161, 154508 (2024)
Article history
Received:
June 30 2024
Accepted:
October 02 2024
Citation
Daigo Mugita, Masaharu Isobe; Microscopic mechanisms of diffusion dynamics: A comparative efficiency study of event-chain Monte Carlo variants in dense hard disk systems. J. Chem. Phys. 21 October 2024; 161 (15): 154508. https://doi.org/10.1063/5.0226246
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