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.