Research project

Particles At Exascale on HPC (PAX-HPC)

Staff

Lead researcher

Professor of Computational Chemistry

We are interested in the computational study of chemical processes, especially in problems involving nanostructures and biological molecules. In these problems it is important to be able to provide an accurate description of the interactions between large numbers of atoms. To achieve this we develop theory and computer algorithms for 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.

Email: c.skylaris@soton.ac.uk

Our research covers a broad range of domains from nanoscale materials properties, atmospheric chemistry, through to biological systems.