Database of atomistic reaction mechanisms with application to kinetic Monte Carlo.
Kinetic Monte Carlo is a method used to model the state-to-state kinetics of atomic systems when all reaction mechanisms and rates are known a priori. Adaptive versions of this algorithm use saddle searches from each visited state so that unexpected and complex reaction mechanisms can also be included. Here, we describe how calculated reaction mechanisms can be stored concisely in a kinetic database and subsequently reused to reduce the computational cost of such simulations. As all accessible reaction mechanisms available in a system are contained in the database, the cost of the adaptive algorithm is reduced towards that of standard kinetic Monte Carlo.
Department of Chemistry and Biochemistry and the Institute for Computational Engineering and Sciences, The University of Texas at Austin, Austin, Texas 78712-0165, USA.
Rye
R
Terrell
Matthew
M
Welborn
Samuel T
ST
Chill
Graeme
G
Henkelman