| EPSRC Reference: |
GR/N20607/01 |
| Title: |
HIGH PERFORMANCE COMPUTING APPLICATIONS IN MATERIALS CHEMISTRY |
| Principal Investigator: |
Catlow, Professor R |
| Other Investigators: |
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| Researcher Co-Investigators: |
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| Project Partners: |
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| 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
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| EPSRC Research Topic Classifications: |
| High Performance Computing |
Materials Characterisation |
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| EPSRC Industrial Sector Classifications: |
| Manufacturing |
Chemicals |
| No relevance to Underpinning Sectors |
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| Related Grants: |
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| Panel History: |
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Summary on Grant Application Form |
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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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Key Findings |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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Potential use in non-academic contexts |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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Impacts |
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| Description |
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk |
| Summary |
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| Date Materialised |
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Sectors submitted by the Researcher |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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| Project URL: |
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| Further Information: |
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| Organisation Website: |
http://www.rigb.org |