I intend to continue to engage in collaborations with scientists from a
wide variety of fields, in order to exploit the tools I have recently developed.
However, I will focus the majority of my research effort on the following
NMR chemical shifts
In collaboration with Prof. Mauri in Paris, I have developed a pseudopotential
theory for the calculation of NMR chemical shifts in periodic solids.
This is based on Mauri's solution to the gauge invariance problem in extended
systems and combined with a projector augmented wave (PAW) approach similar
to that used in my scheme for the calculation of ELNES. We can currently
reproduce the results of traditional chemists approaches for small molecules,
with considerably less computational effort. Since it is based on the planewave
pseudopotential method, we can ensure complete convergence with respect
to the basis set. We expect to apply the final method to the interpretation
of NMR chemical shift in complex minerals, and to study Si/Al disorder.
We will also apply the technique to large scale biological molecules. This
is currently proceeding in collaboration with Prof. Sanders group in the
O(N) Soon I will
begin a collaboration Peter Haynes of TCM, Cavendish Laboratory. We intend
to develop a total energy code (similar in functionality to the CASTEP
code) whose computational cost scales in proportion to the number of atoms
in the system, as opposed to as the square or cube. Developing such a code
is essential if these first principles techniques are ever to be applicable
to, for example, the modelling of crack propagation in brittle materials
or to biochemical reactions.