| EPSRC Reference: |
GR/A00034/01 |
| Title: |
AF: MODELLING COMPLEX SYSTEMS BY DENSITY FUNCTIONAL TH EORY: FROM EXTENDED DEFECTS TO BIOMOLECULES |
| Principal Investigator: |
Molteni, Professor C |
| Other Investigators: |
|
| Researcher Co-Investigators: |
|
| Project Partners: |
|
| Department: |
Physics |
| Organisation: |
University of Cambridge |
| Scheme: |
Advanced Fellowship (Pre-FEC) |
| Starts: |
01 April 2000 |
Ends: |
31 March 2003 |
Value (£): |
121,415
|
| EPSRC Research Topic Classifications: |
|
| EPSRC Industrial Sector Classifications: |
|
| Related Grants: |
|
| Panel History: |
|
|
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.
|
|
Key Findings |
|
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
|
|
Potential use in non-academic contexts |
|
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
|
|
Impacts |
|
| Description |
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk |
| Summary |
|
| Date Materialised |
|
|
|
|
Sectors submitted by the Researcher |
|
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
|
| Project URL: |
|
| Further Information: |
|
| Organisation Website: |
http://www.cam.ac.uk |