Modeling the dynamics of rare event systems poses a significant challenge due to the disparity of timescales involved. Atomic vibrations occur on the femtosecond timescale while a chemical event of interest might occur on the millisecond timescale or longer. Thus to study these rare event systems approaches other than direct molecular dynamics must be developed.

I will talk about one such long timescale simulation method: Adaptive kinetic Monte Carlo (AKMC). AKMC is a kinetic Monte Carlo simulation in which the event table is determined during the simulation. Transition state theory is used to calculate reaction rates and kinetic Monte Carlo is used to transition between the states. I will also discuss porting our software, Eon, to run on BGP.