Details of Grant 

EPSRC Reference:	GR/J68861/01
Title:	THE FIRST PRINCIPLES SIMULATION OF MATTER ON THE NATIONAL PARALLEL SUPERCOMPUTER
Principal Investigator:	Gillan, Professor M
Other Investigators:	Payne, Professor MC Ackland, Professor GJ Sutton, Professor AP Madden, Professor PA Bird, Professor D Heine, Professor V
Researcher Co-Investigators:
Project Partners:
Department:	Physics
Organisation:	Keele University
Scheme:	Standard Research (Pre-FEC)
Starts:	19 September 1994	Ends:	18 March 1998	Value (£):	95,281
EPSRC Research Topic Classifications:	Condensed Matter Physics
EPSRC Industrial Sector Classifications:
Related Grants:
Panel History:
Summary on Grant Application Form
A consortium of seven computational condensed matter groups seeks three year postdoctoral support and an allocation of time on the National Parallel Supercomputer to undertake a wide ranging programme of fundamental research in condensed matter Physics, Chemistry and Materials Science. The work will consist of first principles simulation based on the pseudopotential plane wave approach. The project will build on successes already achieved by the same consortium during the past two years within the UK Car-Parrinello project, in which the parallel first principles code CETEP has been used on the 64-node Meiko computing surface at EPCC. The new scientific target that we plan to address includes the simulation of the nano-indentation process, a study of the motion of dislocation kinks in silicon and the simulation of the energetics and dynamics of molecular chemisorption and dissociation on the surfaces of transition metals and oxides.
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Organisation Website:	http://www.keele.ac.uk