Chris J. Pickard


November 1, 2000

I take an atomistic approach to the understanding and prediction of the properties of materials. In most cases this involves first principles calculations based on the equations of quantum mechanics. I invest much of my research effort in the calculation of the properties of systems, for example densities of states, core level spectra and NMR chemical shifts and attempt to make direct connection to experiment. At this level, it is only possible to tackle anything other than model systems with a computational approach. I have particular experience with the plane wave pseudopotential, density functional theory based total energy approach, as implemented in CASTEP (a code developed by UK academics including myself, and marketed worldwide by Molecular Simulations Inc.). This approach has the ideal balance of accuracy and computational efficiency for a wide range of problems.