Dynamical space partitioning for acceleration of parallelized lattice kinetic Monte Carlo simulations

A new dynamical space partitioning method is presented in a parallelized lattice kinetic Monte Carlo (kMC) simulator to overcome the loss of parallel efficiency found in other parallelized kMC simulators. The dynamical partitioning of the simulation cell allows better load balancing through all threads hence reducing time consuming events during the simulation. The new method is evaluated against both hypothetical and real cases. In both cases, minimal differences between serial and parallelized simulations are found. In real cases, other code optimizations may be needed to further improve the parallel efficiency.