| EPSRC Reference: |
GR/A00034/02 |
| Title: |
AF: MODELLING COMPLEX SYSTEMS BY DENSITY FUNCTIONAL TH EORY: FROM EXTENDED DEFECTS TO BIOMOLECULES |
| Principal Investigator: |
Molteni, Professor C |
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| Department: |
Physics |
| Organisation: |
Kings College London |
| Scheme: |
Advanced Fellowship (Pre-FEC) |
| Starts: |
01 April 2003 |
Ends: |
31 December 2003 |
Value (£): |
26,857
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Summary on Grant Application Form |
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Density functional theory is a powerful and accurate technique suitable for describing complex processes in condensed matter. Recent methodological and technical advancements have broadened the range of problems that can be tackled with such a first principles method. Challenging, interesting and now computationally affordable problems can be found in materials science and biochemistry. It is in these fields that I would like to apply the expertise in density functional theory I have accumulated during my previous work. Specific topics I intend to study include: segregation of impurities in polycrystalline metals; interactions between grain boundaries, dislocations and segregated impurities; interactions of water molecules with biomolecules; photoreactions. In addition I am interested in the development of mixed methods schemes, where techniques with different level of accuracy are used to describe selected regions of complex systems.
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Key Findings |
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Potential use in non-academic contexts |
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Impacts |
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| Description |
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Sectors submitted by the Researcher |
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