Details of Grant 

EPSRC Reference:	GR/R24661/01
Title:	Quantum Monte Carlo Studies of the Electronic Properties of Surfaces
Principal Investigator:	Foulkes, Professor WMC
Other Investigators:
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Department:	Physics
Organisation:	Imperial College London
Scheme:	Standard Research (Pre-FEC)
Starts:	01 November 2000	Ends:	28 February 2002	Value (£):	53,773
EPSRC Research Topic Classifications:	Condensed Matter Physics Surfaces & Interfaces
EPSRC Industrial Sector Classifications:
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Summary on Grant Application Form
We will use recently developed quantum Monte Carlo (QMC) techniques and programs to study the electronic properties of surfaces. Although surfaces are of vast economic importance (consider their uses as catalysts, for example), there are doubts about the standard theoretical and computational approaches. QMC is the most fundamental and accurate method used to study solids but has never yet been applied to real surfaces. We aim to be the first to show that surface QMC calculations are both accurate and feasible. This will require some of the most advanced quantum mechanical computer simulations ever undertaken, and fits in well with the new emphasis on simulation emerging from the Technology Foresight Exercise. We will calculate surface energies, work functions, surface potential barriers, exact exchange-correlation holes, potentials and energy densities for three surfaces: the surface of jellium (for a range of bulk electron densities); the (100) surface of silicon (as a typical semiconductor); and the (111) surface of aluminium (as a typical metal). We will also study the effects of electronic correlation on a model scanning tunnelling microscope. Our results should provide much needed benchmarks for use in the interpretation of experimental data and the assessment of other theoretical and computational approaches.
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Organisation Website:	http://www.imperial.ac.uk