Event-driven particle dynamics is a fast and precise method to simulate particulate systems of all scales. In this work it is demonstrated that, despite the high accuracy of the method, the finite machine precision leads to simulations entering invalid states where the dynamics are undefined. A general event-detection algorithm is proposed which handles these situations in a stable and efficient manner. This requires a definition of the dynamics of invalid states and leads to improved algorithms for event-detection in hard-sphere systems.
- molecular dynamics
- hard sphere
- collision detection
Bannerman, M. N., Strobl, S., Formella, A., & Poeschel, T. (2014). Stable algorithm for event detection in event-driven particle dynamics. Computational Particle Mechanics, 1(2), 191-198. https://doi.org/10.1007/s40571-014-0021-8