Extended temperature-accelerated dynamics: Enabling long-time full-scale modeling of large rare-event systems

V Bochenkov and N Suetin and S Shankar, JOURNAL OF CHEMICAL PHYSICS, 141, 094105 (2014).

DOI: 10.1063/1.4894391

A new method, the Extended Temperature-Accelerated Dynamics (XTAD), is introduced for modeling long-timescale evolution of large rare-event systems. The method is based on the Temperature-Accelerated Dynamics approach M. Sorensen and A. Voter, J. Chem. Phys. 112, 9599 (2000), but uses full-scale parallel molecular dynamics simulations to probe a potential energy surface of an entire system, combined with the adaptive on-the-fly system decomposition for analyzing the energetics of rare events. The method removes limitations on a feasible system size and enables to handle simultaneous diffusion events, including both large- scale concerted and local transitions. Due to the intrinsically parallel algorithm, XTAD not only allows studies of various diffusion mechanisms in solid state physics, but also opens the avenue for atomistic simulations of a range of technologically relevant processes in material science, such as thin film growth on nano-and microstructured surfaces. (C) 2014 AIP Publishing LLC.

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