A Review Of Recent Transition State Search Methods In Phase Transition Simulation

In this paper, a review of recent methods to search for transition states on a potential energy surface that characterize phase transitions is given. Finding the saddle point(s) and the minimum energy path on a complex potential energy surface is the major challenge to accurately simulate the kinetics of chemical reactions and phase transitions. Once the saddle points have been identified and the activation energy for the transition is known, one can apply methods such as kinetic Monte Carlo and accelerated molecular dynamics to simulate the transition process. The transition state searching methods are categorized into two groups, minimum energy path search and saddle point search. We primarily summarize the methods developed in the last two decades