The Computational Materials Science Group

The group was founded at STFC's Daresbury Laboratory in 1993. For over ten years the main emphasis was on the development of high performance software for materials simulation. This resulted in significant contributions to the CRYSTAL, CASTEP, DLEXCURVE and OPTADOS codes. It also led to the introduction of hybrid exchange density functional theory to condensed matter simulations in 2001.

From 2005 onwards the emphasis shifted to materials discovery and optimisation often in collaboration with industry. This has led to the discovery of the worlds hardest oxide material, new routes for catalyst optimisation, near room temperature magnetism in molecular magnets and a new approach to predicting, preventing, detecting and mitigating materials ageing.

20 doctoral students have graduated from the group and have moved on to careers in academia and industry.

Over 350 MRes students have graduated from the Master of Research in Nanomaterials since 2005 when Harrison became the Director

Collaborations and Networks

The Institute for Molecular Science and Engineering (Harrison is the co-founder and Director).
The Thomas Young Centre for the Theory and Simulation of Materials
The CRYSTAL Project: A Computational Tool for Solid State Chemistry and Physics
UK Car-Parrinello Consortium
Computational Electronic Structure of Condensed Matter (CCP9)

Professor Nicholas Harrison FinstP FRSC
401L Molecular Sciences Research Hub
Department of Chemistry
Imperial College London
White City Campus
82 Wood Lane
London, W12 0BZ