Game Changer |
Research ProjectKinetic Database
The kinetic Monte Carlo (KMC) algorithm models state-to-state reaction kinetics. An adaptive version of the KMC (aKMC) uses saddle point searches so that rare mechanisms can be included. However, these random searches use many computational resources. The kinetic database (KDB) stores minimal representations of estimates of reactant, saddle, and product geometries previously calculated. If a query configuration is consistent with these estimates, the speed of the aKMC simulation is increased because the number of random saddle point searches needed to reach confidence is reduced. Thus, the computational cost of both the aKMC, and therefore, KMC simulations are decreased. |
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