University of Bristol
The field of theoretical chemistry has developed to the point
where it is now often possible to use computers to accurately
predict the outcome of chemical experiments.
Increasingly, computation is used as a powerful and independent
probe for investigating chemical phenomena, and is
an excellent complement to experimental work since calculations
can in many cases provide details that are otherwise inaccessible.
Much effort is therefore spent on developing the theory to push
the boundaries of accuracy and efficiency so that reliable
predictions can be made for a wider range of chemical problems.
In general, the largest contribution and the one most important
to get right, comes from changes in the energy of the electrons in the molecule.
My research has been concerned with finding ways to exploit
the known physics for the way in which electrons behave when they
come close together. By designing methods that include these
constraints explicitly, electronic energies can be computed
accurately with much less effort than was previously possible.
Interests and expertise (Subject groups)