News and Events
Fall 2009 Seminars
Adaptive kinetic Monte Carlo for simulating dynamics in atomic systems
Graeme Henkelman
Department of Chemistry and Biochemistry
University of Texas at Austin
Thursday, October 8, 2009
10:00 - 11:00 a.m.
102 Chemistry Building
Abstract
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.
The method can be run in parallel, and a distributed computing system has allowed us to simulate dynamics on metal surfaces and in grain boundaries over experimental time scales using an embedded atom potential. The algorithm is efficient enough to model the evolution of systems with ab-initio forces as well, for which I will show a few examples, including metal cluster formation on oxides and catalytic reactions on metal surfaces.