Meaningful timescales from Monte Carlo simulations of particle systems with hard-core interactions

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• 作者：Liborio I. Costa ^{liborio78@gmail.com" class="auth_mail" title="E-mail the corresponding author}
• 关键词：Kinetic Monte Carlo ; Rejection-free ; Molecular dynamics ; Timescale ; Molecular simulations ; Hard disks
• 刊名：Journal of Computational Physics
• 出版年：2016
• 出版时间：1 December 2016
• 年：2016
• 卷：326
• 期：Complete
• 页码：773-779
• 全文大小：526 K

文摘

A new Markov Chain Monte Carlo method for simulating the dynamics of particle systems characterized by hard-core interactions is introduced. In contrast to traditional Kinetic Monte Carlo approaches, where the state of the system is associated with minima in the energy landscape, in the proposed method, the state of the system is associated with the set of paths traveled by the atoms and the transition probabilities for an atom to be displaced are proportional to the corresponding velocities. In this way, the number of possible state-to-state transitions is reduced to a discrete set, and a direct link between the Monte Carlo time step and true physical time is naturally established. The resulting rejection-free algorithm is validated against event-driven molecular dynamics: the equilibrium and non-equilibrium dynamics of hard disks converge to the exact results with decreasing displacement size.