Screened-exchange-based orbital functionals for generalised Kohn-Sham density-functional theory

The PhD student will explore and develop a new approach to ground-state and time-dependent quantum mechanics of systems containing interacting electrons such as nanostructures and solids. The approach is based on concepts from many-body perturbation theory such as the GW approximation, together with the powerful framework of generalised Kohn-Sham density-functional theory, which combines the strengths of many-body perturbation theory with the efficiency of density-functional theory.

The key computational tool will be the group’s iDEA code (interacting dynamical electrons approach), a Python code suite (with some Cython extensions). The iDEA code is uniquely placed to allow us to calculate the exact time-dependent quantum mechanics for a wide variety of model nanosystems, which will allow exploration of reliable approximate generalised Kohn-Sham functionals for these systems. An example would be a voltage pulse applied to a molecular junction, taking account of exact relationships satisfied by those functionals.

The approach developed will also be coded into one of the main ab-initio DFT code packages (such as ABINIT or CASTEP) and applied to realistic nanostructures.