Algorithmic developments of the kinetic activation-relaxation technique: Accessing long-time kinetics of larger and more complex systems

M Trochet and A Sauve-Lacoursiere and N Mousseau, JOURNAL OF CHEMICAL PHYSICS, 147, 152712 (2017).

DOI: 10.1063/1.4995426

In spite of the considerable computer speed increase of the last decades, long-time atomic simulations remain a challenge and most molecular dynamical simulations are limited to 1 mu s at the very best in condensed matter and materials science. There is a need, therefore, for accelerated methods that can bridge the gap between the full dynamical description of molecular dynamics and experimentally relevant time scales. This is the goal of the kinetic Activation-Relaxation Technique (k-ART), an off-lattice kinetic Monte-Carlo method with on- the-fly catalog building capabilities based on the topological tool NAUTY and the open-ended search method Activation-Relaxation Technique (ART nouveau) that has been applied with success to the study of long- time kinetics of complex materials, including grain boundaries, alloys, and amorphous materials. We present a number of recent algorithmic additions, including the use of local force calculation, two-level parallelization, improved topological description, and biased sampling and show how they perform on two applications linked to defect diffusion and relaxation after ion bombardement in Si. Published by AIP Publishing.

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