Details of Grant

EPSRC Reference:

GR/N02337/01

Title:

SUPPORT FOR THE U.K CAR-PARRINELLO CONSORTIUM

Principal Investigator:

Other Investigators:

Payne, Professor MC	Ackland, Professor GJ	Refson, Professor K
Gillan, Professor M	Madden, Professor PA	Bristowe, Dr P
Harrison, Professor N	Finnis, Professor MW

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:

Manufacturing	Chemicals
No relevance to Underpinning Sectors

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.

Key Findings

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Potential use in non-academic contexts

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Impacts

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Summary
Date Materialised

Sectors submitted by the Researcher

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Project URL:

Further Information:

Organisation Website:

http://www.bath.ac.uk