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Details of Grant 

EPSRC Reference: GR/M01753/02
Title: SUPPORT FOR THE UK CAR-PARRINELLO CONSORTIUM
Principal Investigator: Gillan, Professor M
Other Investigators:
Bird, Professor D Bristowe, Dr P Payne, Professor MC
Ackland, Professor GJ Finnis, Professor MW Madden, Professor PA
Harrison, Professor N
Researcher Co-Investigators:
Project Partners:
Department: Physics and Astronomy
Organisation: UCL
Scheme: Standard Research (Pre-FEC)
Starts: 01 April 1998 Ends: 30 September 2001 Value (£): 118,937
EPSRC Research Topic Classifications:
Condensed Matter Physics
EPSRC Industrial Sector Classifications:
No relevance to Underpinning Sectors
Related Grants:
Panel History:  
Summary on Grant Application Form
Computer time on the Cray T3D and T3E supercomputers at EPCC, and 36 months of PDRA support are sought 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. The proposal consists of nine sub-projects to be carried out by the eight investigators and their research groups at Daresbury Laboratory and the universities of Cambridge, Oxford, Edinburgh, Bath, Keele, and Queen's Belfast. The scientific projects concern: reactions on metals; non-indentation and AFM; liquid crystals; large-scale structures on semiconductor surfaces; metal-ceramic interfaces; interfacial defects; oxides in aqueous solutions; and molten salts and alloys. There will be a strong emphasis on the development of efficient linear-scaling DFT methods as embodied in the CONQUEST and O-F AIMD codes, and half of the PDRA effort is sought to support development of the CONQUEST code.
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