Self-Evolving Atomistic Kinetic Monte Carlo simulations of defects in materials

Active volume is a key concept introduced by the SEAKMC. The following figure illustrates the effects of active volumes on the saddle point searches in the SEAKMC. Without using active volumes, searches with a large system size most likely result in failed searches or unrealistic high barriers. This is because the potential energy increase is much higher in the larger-size systems; the eigenvalue stay positive for many steps during the initial phase of the saddle point searches.88