Test application of temperature-accelerated molecular dynamics method to adatom hops on a Lennard-Jones surface.

摘要

Recently, a method for accelerating dynamic simulations of activated processes in solids was developed. By raising the temperature, while allowing only those events that should occur at the original temprature, the time scale of a simulation is extended by several orders of magnitude compared to ordinary molecular dynamics, at the same time preserving the correct dynamics at the original temperature. The main assumption behind the method is the harmonic transition state theory. Importantly, the method does not require any prior knowledge about the transition mechanisms. The method has statistical nature, including probabilistic parameter δ which is responsible for the time boost of the method. The method was applied to adatom diffusion on a Lennard-Jones surface, and concentrate on the appropriate choice for the parameter δ, which is crusial for successful applications of the method to large systems.