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

JOURNAL OF COMPUTATIONAL PHYSICS

卷:326

Article

Costa, Liborio I.¹ 

[1] Etzbergstr 19c, CH-8405 Winterthur, Switzerland

关键词: Kinetic Monte Carlo;    Rejection-free;    Molecular dynamics;    Timescale;    Molecular simulations;    Hard disks;   

DOI  :  10.1016/j.jcp.2016.09.023

来源: Elsevier

【 摘 要 】

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. (C) 2016 Elsevier Inc. All rights reserved.

【 授权许可】

Free