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The University of Southampton
Skylaris Research Group

About us

Our research

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.


A linear-scaling code for quantum-mechanical calculations based on denisity-functional theory.

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