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Details of Grant 

EPSRC Reference: GR/N02337/01
Title: SUPPORT FOR THE U.K CAR-PARRINELLO CONSORTIUM
Principal Investigator: Bird, Professor D
Other Investigators:
Bristowe, Dr P Payne, Professor MC Ackland, Professor GJ
Harrison, Professor N Finnis, Professor MW Gillan, Professor M
Madden, Professor PA Refson, Professor K
Researcher Co-Investigators:
Project Partners:
Department: Physics
Organisation: University of Bath
Scheme: Standard Research (Pre-FEC)
Starts: 01 October 2000 Ends: 30 September 2003 Value (£): 263,793
EPSRC Research Topic Classifications:
Condensed Matter Physics Gas & Solution Phase Reactions
Materials Characterisation
EPSRC Industrial Sector Classifications:
Chemicals No relevance to Underpinning Sectors
Manufacturing
Related Grants:
Panel History:  
Summary on Grant Application Form
Computer time on the CSAR Cray T3E-1200 computer at Manchester and 36 months of PDRA support are requested for a programme of scientific research by the UK Car-Parrinello consortium. The research will be performed using first-principles simulation, based on the DFT-pseudopotential method, using a small set of collaboratively managed codes (CASTEP, CONQUEST). The proposal consists of 9 sub-projects to be carried out by the 9 investigators and their research groups at Daresbury Laboratory and the Universities of Bath, Cambridge, Edinburgh, Oxford, London and Queen's Belfast. The scientific projects concern: gas-metal interactions, grain boundary sliding, path integral simulations, liquid crystals, molecular liquids, large scale structures on semiconductors, catalytic reactions on metal surfaces, metal-ceramic interfaces, extended defects in compound semi conductors, chemical reactions and dissolution at the oxide-water interface, molten salts and ionic conductors. Funds are also requested for the further optimisation of the CASTEP and CONQUEST codes on the CSAR service and for resources to build and evaluate a 16 node Beowulf system to enable the more widespread and cost-effective dissemination of mid-range computing for first-principles simulation.
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Further Information:  
Organisation Website: http://www.bath.ac.uk