I am a theoretical physicist currently studying for my PhD in fundamental quantum mechanics under the supervision of Rex Godby. Our group's research, which is described below, involves strong collaboration with Matt Hodgson at the Max Planck Institut für mikrostrukturphysik, and Leopold Talirz at the École polytechnique fédérale de Lausanne
Time-dependent density-functional theory (TDDFT) is in principle a powerful technique for simulating the time-evolution of systems of interacting electrons. However, in practical calculations, the usual adiabatic functionals which approximate the electronic exchange and correlation fail badly when applied to problems such as quantum transport or electronic excitation spectra. Improved approximate functionals are vital.
The approach that we take, which makes use of our iDEA code, focuses on accurately modelling small prototype systems to identify key features that are missing in commonly used exchange-correlation functionals, in order to inform the development of improved approximate functionals. Specifically, we combine exact solutions of 1,2 and 3 electron systems (through many-electron quantum mechanics) and near exact solutions for < 50 electron systems (through many-body perturbation theory), with a powerful reverse-engineering technique which allows us to calculate exact time-dependent Kohn-Sham potentials from electron densities.
The broad aims of my PhD are to firstly understand whether TDDFT functionals can be tailored for use in ab initio calculations, e.g. through novel construction methods; and secondly to improve and develop new non-adiabatic functionals that can be applied to model optical absorption spectra - a current failing of TDDFT, but an area of increasing interest.
Please get in contact by email if you wish to know more about my (or the group's) work, or are interested in collaborating on an area of mutual interest.