Fellow Detail

atomistic simulations; physics; chemistry; materials; HPC; DFT; inelastic neutron scattering; research data

I let experts write the high-performance code which uses a lot of computing resources (and hence cost/energy). However, there is a very significant level of software which exists "on top" of the quantum chemistry codes; automation tools and analysis scripts which manage high-throughput studies and extract useful information from the results. Of particular interest are properties that can be directly compared with experiment, for validation of theories and for interpretation of measurements. There are a lot of "atomistic" modelling codes from academia and the interfaces are ... not always great. We need a lot of glue!

After a PhD and post-doc in academic materials chemistry groups at Bath and UCL, I moved to Rutherford Appleton Laboratory to work on software and modelling for inelastic neutron scattering. This is a technique that uses (expensive!) neutron beamtime at the ISIS facility; good software tools can help beamline scientists and their visitors plan better experiments as well as interpret existing data.