| EPSRC Reference: |
GR/S61638/01 |
| Title: |
Study of Quantum Fluctuations of Atoms in Condensed Matter |
| Principal Investigator: |
Probert, Professor M |
| Other Investigators: |
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| Department: |
Physics |
| Organisation: |
University of York |
| Scheme: |
First Grant Scheme Pre-FEC |
| Starts: |
01 February 2004 |
Ends: |
30 April 2006 |
Value (£): |
112,950
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| No relevance to Underpinning Sectors |
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Summary on Grant Application Form |
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The aim of the proposed research is the study of quantum fluctuations of atoms in condensed phases by further developing an existing technique that has been used successfully in the past - that of ab initio path integral molecular dynamics. This technique has some unique advantages, but its uptake by the theoretical condensed matter community has been limited by the high computational cost involved. This will be addressed through methodological improvements - in particular by the development of a more efficient sampling scheme (accelerated dynamics). The new technique will be applied to some important fundamental and technologically important problems in solids and liquids. In particular, the mechanism of the density anomaly in liquid water at 4C, the structure and catalytic properties of the surface of ice, and the properties of hydrogenic defects in bulk silicon and on the surface of silicon.
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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.york.ac.uk |