| EPSRC Reference: |
GR/R73133/01 |
| Title: |
Support for CCP9 and its falgship project: Linear-scaling methods for nanoscience, materials and chemistry |
| Principal Investigator: |
Annett, Professor JF |
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| Department: |
Computational Science & Engineering |
| Organisation: |
STFC Laboratories (Grouped) |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
17 June 2002 |
Ends: |
16 June 2005 |
Value (£): |
36,721
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| No relevance to Underpinning Sectors |
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Summary on Grant Application Form |
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The CCP9 flagship project has three aims: to develop fast and efficient quantum-based modelling techniques based on density-functional theory, which will be generally applicable to large complex systems containing many atoms; to apply the techniques to address two important problems in nanoscience and chemistry; and to assist the UK condensed-matter community to benefit from our proposed advances in quantum-based modelling. The technical developments will be undertaken as a collaboration between the teams reponsible for the SIESTA and CONQUEST codes, in consultation with other groups. The nanoscience application of the techniques will consist of a close collaboration with an experimental team to investigate the growth mechanisms of group-III nitride surfaces, including the (0001) surface of GaN. The chemistry application will focus on the hydration of the DNA molecule, and the way that chemical and dielectric water modify the electrostatic, geometric, mechanical and electronic properties of DNA.In addition to the flagship project, the participating CCP9 research groups will undertake code development and scientific applications in a broad range of electronic-structure problems. The proposed project will support international visitors to interact with the CCP9 groups, will provide UK travel supprot to facilitate collaborations between the groups, and will host scientific workshops and hands-on training courses for UK postgraduates to learn key codes and techniques.
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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 |
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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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