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Details of Grant 

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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Researcher Co-Investigators:
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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
EPSRC Research Topic Classifications:
Condensed Matter Physics
EPSRC Industrial Sector Classifications:
Manufacturing
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Summary on Grant Application Form
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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