4-year Fully Funded PhD Studentship developing real-time time-dependent density functional theory simulations of photoactive organometallic compounds.

Supervisors: Prof. Matt Watkins, School of Mathematics and Physics, University of Lincoln and Dr Joshua Elliott & Dr Sofia Diaz-Moreno, Department of Physical Science, Diamond Light Source Ltd.

Summary: Applications are welcome for a four-year funded PhD studentship jointly held at the School of Mathematics and Physics, University of Lincoln and the Spectroscopy Group at Diamond Light Source starting October 2023. The Studentship will focus on developing GPU parallelised routines for Real-Time Propagated Time-Dependent Density Functional Theory with the Open Source CP2K software and their application to Pump and Probe spectroscopy data collected at the I18 Microfocus beamline.

Background: Understanding, on an atomic scale, how light-activated processes drive chemical reaction mechanisms, local geometric rearrangements and charge transfer reactions will be pivotal in engineering next-generation devices and overcoming our overreliance on carbon-positive technology. X-ray pump and probe spectroscopy is a critical tool for probing light-induced reaction mechanisms and photo-excited states. However, this type of experiment typically provides data of seldom observed chemical states and therefore, further analysis and characterisation can be highly challenging.

First-principles simulations can be focal in interpreting experimental spectroscopic data collected at Diamond Light Source. Real-Time Propagation Time-Dependent DFT has emerged as a powerful and viable means to investigate the time evolution of excited states subject to a time-dependent electromagnetic field.

Project: The studentship targets the acceleration of the RTP-TDDFT routines within the CP2K code through GPU parallelisation. RTP-TDDFT will be deployed to provide insight into the fundamental dynamical excited state properties of organo-transition metal complexes of particular interest to the facilities’ user communities. In addition, it will implement an automated framework for RTP-TDDFT simulations of more generalised materials across different High-Performance Computing facilities available to Diamond Light Source scientists and users.

We seek a highly motivated student interested in research software development and materials science to join our team. Interested applicants are asked to provide an up-to-date CV and a 1-2 page cover letter outlining their scientific background, expertise and research interests and the names and contact details of two references to [email protected] and [email protected]. Informal enquiries are also encouraged.  The position will remain open until a suitable candidate is found.