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

DOI10.1016/J.JCP.2016.09.023MaRDI QIDQ1674703zbMATH OpenOpenAlexFDO

Authors Liborio I. Costa

Publication date 26 October 2017

Published in Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/1603.07015

zbMATH Keywords

hard diskskinetic Monte Carlomolecular dynamicsmolecular simulationsrejection-freetimescale

Mathematics Subject Classification ID

Monte Carlo methods (65C05) Interacting particle systems in time-dependent statistical mechanics (82C22)

Abstract: A new Markov Chain Monte Carlo method for simulating the dynamics of molecular 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.

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Cites work

• A guide to Monte Carlo simulations in statistical physics.
• Equation of state calculations by fast computing machines
• Statistical mechanics: Algorithms and computations. With CD-ROM.

Cited in

(4)

• PDMP characterisation of event-chain Monte Carlo algorithms for particle systems
• Approximating the dynamical evolution of systems of strongly interacting overdamped particles
• Simulation and characterization of random systems of hard particles
• Diffusion model for the spread of infectious diseases: \textit{SIR} model with mobile agents

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