Colleges, School and Institutes
Andrew’s current interest is in applying the AIRSS method to a range of different materials science problems, focussing mainly on lithium-ion batteries. "Trial and error" plays a large part in the discovery of new materials. From the initial idea, the material must be synthesised and categorised before it can be tested which is slow, difficult and expensive. High-throughput computation accelerates this process by suggesting then screening new materials, allowing us to ask "what if?" without the time and expense of manufacturing and categorizing samples. His group models Li-ion batteries at the atomic level and try to uncover new materials to increase their capacity.
He uses global search techniques such as AIRSS to predict the ground-state structure of materials. From the ground state his research group uses theoretical spectroscopy techniques to compare their results to experiment. As a junior developer of the electronic structure code CASTEP and a member of the UK Car-Parinello consortium, he develops tools for optics, electron-energy loss spectroscopy (EELS) and core-loss analysis through the OptaDOS code. He uses and modifies CASTEP-NMR to calculate the chemical shielding of battery materials in collaboration with experimentalists.
Willingness to take PhD students
Density-functional theory, battery applications, first principles modelling and spectroscopy.