Kinetic Activation Relaxation Technique
  We present a detailed description of the kinetic Activation-Relaxation Technique (k-ART), an off-lattice, self-learning kinetic Monte Carlo algorithm with on-the-fly event search. Combining a topological classification for local environments and event generation with ART nouveau, an efficient unbiased sampling method for finding transition states, k-ART can be applied to complex materials with atoms in off-lattice positions or with elastic deformations that cannot be handled with standard KMC approaches. In addition to presenting the various elements of the algorithm, we demonstrate the general character of k-ART by applying the algorithm to three challenging systems: self-defect annihilation in c-Si (crystalline silicon), self-interstitial diffusion in Fe and structural relaxation in a-Si (amorphous silicon). 
Laurent Karim B\'eland (1), Peter Brommer (1), Fedwa El-Mellouhi (2),   Jean-Fran\c{c}ois Joly (1) and Normand Mousseau (1) ...
physics.comp-ph cond-mat.mtrl-sci