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Details of Grant 

EPSRC Reference: GR/S61638/01
Title: Study of Quantum Fluctuations of Atoms in Condensed Matter
Principal Investigator: Probert, Professor M
Other Investigators:
Researcher Co-Investigators:
Project Partners:
Department: Physics
Organisation: University of York
Scheme: First Grant Scheme Pre-FEC
Starts: 01 February 2004 Ends: 30 April 2006 Value (£): 112,950
EPSRC Research Topic Classifications:
Condensed Matter Physics
EPSRC Industrial Sector Classifications:
No relevance to Underpinning Sectors
Related Grants:
Panel History:  
Summary on Grant Application Form
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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Summary
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Organisation Website: http://www.york.ac.uk