Research overview
We are interested in the computational study of properties and processes in materials, with particular emphasis on problems involving nanostructures and problems involving biological molecules. In many of these cases the accurate description of the interactions between large numbers of atoms is critical and requires the accurate description of the electrons which play a crucial role in the bonding of atoms into molecules, surfaces and solids. This can be achieved by solving the equations of quantum mechanics. We develop theory and computer algorithms for such large-scale quantum mechanical calculations as well as hybrid quantum mechanical – classical mechanical (QM/MM) simulation techniques. Many of our developments are incorporated into the ONETEP program which is also used by other researchers in academia and industry.
Positions available
PhD studentship in biomolecular simulations using large-scale quantum mechanical calculations
A prestigious four-year BBSRC CASE PhD studentship is available in our group. The studentship is supported by Accelrys who will enhance its stipend and will provide periods of placement within the company’s European headquarters in Cambridge. More details about the project can be found here.
This project is suitable for students with a good degree in chemistry, biochemistry or physics. Prior experience in first principles (ab initio) quantum mechanical calculations and/or programming is desirable but not essential. For further details please contact Dr Chris-Kriton Skylaris (c.skylaris@soton.ac.uk). The studentship is open to UK students and also to EU students who fulfil the eligibility criteria set by BBSRC.