PhD Project: “Algorithms for Extended Timescale Molecular Simulations”
Molecular Dynamics (MD) simulations are one of the most widely utilised methods used to calculate the motion of atoms in chemical systems, however, they suffer the limitation of requiring long simulation times which is exacerbated by rare events. These rare events are usually high energy transitions from one equilibrium state to another that simply take too long a simulation time for MD to reach reasonably. Kinetic Monte Carlo (KMC) simulations are a method capable of overcoming these rare events, however, it itself requires a “move table” consisting of the properties of all the transitions states around a particular equilibrium state to its surrounding equilibrium states. Ideally, this move table should be determined “on-the-fly” during the calculation. My PhD research focuses on developing algorithm for developing “on-the-fly” KMC algorithms, where the move table is constructed using exhaustive potential energy surface search methods.
Publications
1. Mitchell, I., Page, A. J., "Structure and Absorption in C60 - Zinc-Tetraphenylporphyin composite materials: a computational study", Chemical Physics Letters, 2015, 620, 1-6.