A fully-funded PhD studentships is available to join the Theory and Computational Chemistry group at Newcastle University from January 2017. This position will focus upon developing new methodologies to simulate ultrafast core-hole spectroscopies.

Time-resolved X-ray spectroscopies have gained significant focus, especially in the context of photochemistry and photophysics, owing to their ability to deliver electronic and spin structure as well as geometric information.  Until recently these experiments were limited to a temporal resolution of 50-100 ps, restricting time-resolved studies to probing meta-stable states and preventing direct insight into the fundamental dynamics occurring on the femtosecond timescale. Importantly, this status-quo is being overcome thanks to the advent of X-ray Free Electron Lasers (XFELs) and VUV or XUV-light generated through the process of high-order harmonic generation (HHG). This is providing multiple setups, both within a laboratory setting and at national facilities, which is pushing these techniques into the femtosecond regime and opening exciting new research avenues across broad ranges of chemistry, physics and biology.

The aim of this project, which will be performed in close collaboration with Nick Besley (Nottingham University), is to combine quantum chemistry and quantum dynamics simulations in order to develop rigorous, accurate and computationally efficient methods for simulating the experimental observables associated with femtosecond X-ray absorption, emission and photoelectron spectroscopy.