Numerical Analysis and Computation Commons^™

Examining The Accumulation Statistics Of Index1 Saddle Points On The Potential Energy Surface And Imposing Early Termination On A Rejection Scheme For Off Lattice Kinetic Monte Carlo, Jonathan W. Hicks

Doctoral Dissertations

In the calculation of time evolution of an atomic system where a chemical reaction and/or diffusion occurs, off-lattice kinetic Monte Carlo methods can be used to overcome timescale and lattice based limitations from other methods such as Molecular Dynamics and kinetic Monte Carlo procedures. Off-lattice kinetic Monte Carlo methods rely on a harmonic approximation to Transition State Theory, in which the rate of the rare transitions from one energy minimum to a neighboring minimum require surmounting a minimum energy barrier on the Potential Energy Surface, which is found at an index-1 saddle point commonly referred to as a transition state. …