Computational Electronic Structure Theory.
Magnetic Resonance
The development of computational techniques to calculate magnetic resonance parameters in the solid-state, including;
NMR chemical shifts and spin-spin (J) couplings, electric field gradients, EPR g-tensor and hyperfine tensors. Applications include glasses, polymorphs of pharmaceutical compounds and studies of hydrogen-bonding.
Software Developed: CASTEP-NMR (see also CASTEP homepage and GIPAW a solid-state theory of NMR)
Electron Energy Loss Spectrocopy
The development of computational techniques to support electron micrscopy, specifically core-loss and low-loss EELS. Applications are to range of materials propblems including nanomaterials and interface layers.
Software developed: Optados and CASTEP
Wannier Functions
The theory of, and practical methods to obtain, maximally localised Wannier functions for periodic systems.
The use of Wannier functions to provide an efficient technique to investigate Fermi surface properties including;
the anomalous Hall effect and the electron-phonon interaction.
Software Developed: Wannier90