I am a team leader in the Theoretical and Computational Physics Group, working at the Rutherford Appleton Laboratory. The aim of our work is to enable academic communities to complement their work through simulation and modelling. From a fundamental understanding of physical and chemical processes to enhanced interpretation of experiment through computer simulations. Our core values are to produce efficient, user-friendly software tools in a science-led environment.
My primary role is to support the UK Car-Parrinello Consortium (http://ukcp.ac.uk) within the CoSeC programme (https://www.scd.stfc.ac.uk/cosec), with funding from EPSRC. Specifically focussed on CASTEP (http://castep.org) - a software package for the simulation of materials properties from first principles. I maintain the code development repository, continuous integration system, academic license management, source code distribution and liaise with High Performance Computing Facilities such as ARCHER (https://www.archer.ac.uk) in the deployment of CASTEP releases. I also develop new functionality within the CASTEP code, including Time-Dependent Density-Functional-Theory for electronic excitations, exchange-correlation functionals, Raman spectroscopy and non-linear optical properties. I provide training on the use of CASTEP through activities such as the annual CASTEP workshops and the ISIS Neutron Training School.
Before joining STFC in 2009, I completed a PhD at Durham University, supervised by Stewart Clark.
