The underlying aim of my research is to understand properties of materials in terms of the individual electrons and nuclei that they are made of. This approach involves using high-performance computers to solve the quantum mechanical equations which govern the behaviour of the electrons at the sub-nanometre level. The theoretical methods I use to solve these equations are generally based on density-functional theory (DFT). An important aspect of my research is to connect my calculations with experimental data, both to test the accuracy of the theoretical methods, but also to help interpret the experiments.
One of the advantages of DFT is that it can be applied to study a very wide range of materials. Currently my research focus is on permanent magnets, particularly those containing rare earth elements. These materials have fantastic magnetic properties, largely owing to the unusual chemical structure of the lanthanide elements. On the theoretical side, I am particularly interested in modelling finite temperature effects, and also connecting my DFT-based electronic structure calculations to other modelling approaches.