Off-lattice pattern recognition scheme for KMC simulations

Rubik's cube

We report the development of a pattern-recognition scheme for the off-lattice self-learning kinetic Monte Carlo (KMC) method, one that is simple and flexible enough that it can be applied to all types of surfaces. In this scheme, to uniquely identify the local environment and associated processes involving three-dimensional (3D) motion of an atom or atoms, space around a central atom is divided into 3D rectangular boxes. The dimensions and the number of 3D boxes are determined by the accuracy with which a process needs to be identified and a process is described as the central atom moving to a neighboring vacant box accompanied by the motion of any other atom or atoms in its surrounding boxes.

This work has been reported on the Journal of Computational Physics [G. Nandipati, A. Kara, S. I. Shah, T. S. Rahman, J. Comp. Phys. 231 3548 (2012)]