Quantum Reaction Rates: Theory and Simulation

The aim of this project is to understand better the effect of quantum tunnelling and zero point energy on chemical reaction dynamics. The student will start by using established approximate methods to simulate the tunnelling through a reaction barrier of a system coupled to a bath of oscillators. He will then develop a method to compute the reaction rates of this system using 'Matsubara dynamics', which gives a rigorous description of quantum dynamics in terms of path-integrals. In the last stage of the project, he will use the knowledge obtained from these studies to develop practical simulation methods capable of investigating quantum effects in reactions in solution and on metal surfaces.