The main purpose of this role is to develop innovative methods and algorithms to accelerate kinetic Monte-Carlo (KMC) simulations of reactions on catalytic surfaces. A challenge in KMC simulation is that certain frequent events dominate the computational effort. Yet, after rapidly reaching quasi-equilibrium, their frequent execution is unnecessary, as they are anyway limited by slower events. In this PhD Studentship we will develop innovative algorithms that will employ reliable error estimates, robust mathematical approaches and optimisation techniques, to improve simulation efficiency incurring a small quantifiable error in the observables of interest.
The person appointed will have the essential skills, abilities, personal attributes and experience listed below. In your application, you should demonstrate how you meet the person specification, using examples.