Automatic, optimized interface placement in forward flux sampling simulations

Abstract

Forward flux sampling (FFS) provides a convenient and efficient way to simulate rare events in equilibrium or non-equilibrium systems. FFS ratchets the system from an initial state to a final state via a series of interfaces in phase space. The efficiency of FFS depends sensitively on the positions of the interfaces. We present two alternative methods for placing interfaces automatically and adaptively in their optimal locations, on-the-fly as an FFS simulation progresses, without prior knowledge or user intervention. These methods allow the FFS simulation to advance efficiently through bottlenecks in phase space by placing more interfaces where the probability of advancement is lower. The methods are demonstrated both for a single-particle test problem and for the crystallization of Yukawa particles. By removing the need for manual interface placement, our methods both facilitate the setting up of FFS simulations and improve their performance, especially for rare events which involve complex trajectories through phase space, with many bottlenecks.

13 pages, 9 figures

References in corpus (6)

• Accurate determination of crystal structures based on averaged local bond order parameters
• Forward Flux Sampling-type schemes for simulating rare events: Efficiency analysis
• Rate of Homogeneous Crystal Nucleation in molten NaCl
• Computing stationary distributions in equilibrium and non-equilibrium systems with Forward Flux Sampling
• Non-Stationary Forward Flux Sampling
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Cited by in corpus (4)

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• The Early Crystal Nucleation Process in Hard Spheres shows Synchronised Ordering and Densification
• Large deviations of Rouse polymer chain: First passage problem