My area of research is theoretical and concentrates on the quantum dynamical aspect of molecular processes. Motivation for this work is driven by the desire to gain deep insight and understanding of molecular behaviour at the most detailed level. I am involved with the development of new theoretical and computational methods in quantum dynamics, and in the application of these methods to key areas of chemical interest, such as:
- Charge and energy transfer in materials and biological systems
- Solvation dynamics
Quantum dynamics in large complex environments
The quantum dynamics of large complex molecular systems on an ultrafast (femtosecond) timescale necessitates the use of reduced non-Markovian master equations or else an explicit treatment of the molecular sub-system and environment is required. We use the recently developed hierarchical effective-mode approach (see publications list) to study the quantum dynamics of complex molecular systems. The approach enables an accurate representation of the sytem-environment dynamics to be constructed and allows for more controlled approximations to the system-environment description to be made. The method has wide range of applications including energy transfer in DNA, gas-surface processes and charge and energy transfer processes in materials such as organic devices.
Example: Non-Markovian reduced dynamics of ultrafast charge transfer at an oligothiophene-fullerene heterojunction, K. H. Hughesm, B. Cahier, R. Martinazzo, H. Tamura and I. Burghardt, Chem. Phys. 442, 111, (2014). (FEMTO 11 special issue) DOI: 10.1016/j.chemphys.2014.06.015
Mixed quantum-classical approach to non-equilibrium solvation
Attention here is focussed on the development of a mesoscopic mixed quantum-classical description of non-equilibrium solvation that goes beyond the dynamical density functional theory (DDFT) level. The method is applicable for studying a wide range of transport and solvation processes. Quantum coherence effects are fully captured by the approach, making it suitable for studying long-lived coherences in large biological systems, for example, excitation energy transfer in photosynthetic systems.