Monday, May 18, 2009 - 3:00pm - 3:40pm
Graeme Henkelman (The University of Texas at Austin)
I will present a computational method for simulating the dynamics of atomic systems on time scales much longer than can be accessed with classical dynamics. Possible reaction mechanisms available to the system are found by exploring the potential energy surface from minima to find nearby saddle points. Reaction rates are then calculated using harmonic transition state theory, and the system is propagated in time according to the kinetic Monte Carlo algorithm.
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