My research lies in the field of computational electronic structure theory. In brief, it is the development of new theoretical methods, their implementation into easy to use computer packages, and finally their application to novel scientific problems.
A major theme of my research has been the development of computational methods to interpret solid-state Nuclear Magnetic Resonance (NMR) experiments. Applications have included pharmaceutical compounds, (bio)minerals and glasses.
Further work has involved the development of techniques to interpret Electron Energy Loss Spectroscopy (EELS) with applications to nano-structured materials and interfaces.
Other work has focused on the use of so-called Wannier functions (www.wannier.org) to describe the properties of metallic systems: Fermi surface properties, transport, phase transitions etc.
This research has led to two publicly available codes: Castep www.castep.org for spectroscopic properties and Wannier90 www.wannier.org to obtain wannier functions.