Applications are invited for a Postdoctoral Research Associate in Computational Chemistry to work with Professor Paul Hodgkinson in the Department of Chemistry at Durham University, and in collaboration with Professor Stewart Clark in the Department of Physics.
The position is to commence in April 2025. It is a fixed-term post for 12 months.
The project involves mainly computational work to exploit GPUs using directive-based accelerator offloading in the CASTEP code. CASTEP is a leading software package for calculating the properties of materials from first principles using density functional theory. It enables the simulation of a wide range of material properties, including energetics, atomic-level structures, vibrational characteristics, and electronic responses. Notably, CASTEP offers extensive spectroscopic features that directly correlate with experimental techniques, such as NMR spectroscopy. A Sternheimer solver underpins the calculation of a variety of NMR properties and responses and its performance characteristics is the limiting factor in studying various spectroscopic phenomena, such as NMR chemical shifts. Offloading this to GPUs is the core work to be carried out by the PDRA.
For more information and to apply visit https://durham.taleo.net/careersection/du_ext/jobdetail.ftl?job=25000086&lang=en&src=JB10200