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Details of Grant 

EPSRC Reference: GR/N20607/01
Title: HIGH PERFORMANCE COMPUTING APPLICATIONS IN MATERIALS CHEMISTRY
Principal Investigator: Catlow, Professor R
Other Investigators:
Harrison, Professor H Slater, Professor B Harrison, Professor N
Harrison, Professor N
Researcher Co-Investigators:
Project Partners:
Department: Davy Faraday Research Laboratory
Organisation: Royal Institution of Great Britain
Scheme: Standard Research (Pre-FEC)
Starts: 01 December 2000 Ends: 30 November 2003 Value (£): 199,164
EPSRC Research Topic Classifications:
High Performance Computing Materials Characterisation
EPSRC Industrial Sector Classifications:
Manufacturing Chemicals
No relevance to Underpinning Sectors
Related Grants:
Panel History:  
Summary on Grant Application Form
The project will exploit the unique opportunities opened up by the expansion in the capabilities of high performance computing in order to model structures, dynamics and reactivities of the complex materials whose study is at the forefront of current science in materials chemistry. The project will exploit the progress made in previous projects, in particular the availability of efficient parallelised codes for structural simulation, surface and interfacial modelling, electronic structural studies (using both Hartree Fock and Density Functional Theory methods) and molecular dynamics simulations. Development work will be undertaken relating to the CRYSTAL, SIESTA and CASTEP software in order to ensure that the rapidly developing new functionality makes full use of the MPP resource. In support of this activity we request resources from the optimisation team at CSAR and the HPCI centre at Daresbury Laboratory. Systems to be studies include amorphous silicates, mesoporous catalytic material, structural and functional ceramics and the surfaces of oxides, carbonate and silicate materials.
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Organisation Website: http://www.rigb.org