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Details of Grant 

EPSRC Reference: GR/R77636/01
Title: Development of a Wigner Intracule Based Correlation Functional For Excited State Calculations
Principal Investigator: Besley, Professor NA
Other Investigators:
Researcher Co-Investigators:
Project Partners:
Department: Sch of Chemistry
Organisation: University of Nottingham
Scheme: Advanced Fellowship (Pre-FEC)
Starts: 01 August 2002 Ends: 31 July 2007 Value (£): 209,358
EPSRC Research Topic Classifications:
Chemical Structure
EPSRC Industrial Sector Classifications:
Chemicals Pharmaceuticals and Biotechnology
Related Grants:
Panel History:
Panel DatePanel NameOutcome
23 Nov 2001 Chemistry AF & SF Sifting Panel Deferred
18 Jan 2002 Chemistry AF Interviews 2002 Deferred
Summary on Grant Application Form
In recent years, quantum chemistry has been witness to considerable progress. Consequently, it is possible to compute molecular properties to a level within 'chemical accuracy'. However, calculations of this degree of accuracy are only possible for relatively small systems, because accurate calculations require treatment of electron correlation. How best to model electron correlation is a problem that has challenged theoreticians for many years. In this proposal a radical new approach to computing correlation energies is outlined and its application to the study of electronic excited states is described. This method is based on the Wigner intracule, which is a new function that describes both the relative separation and momentum of the electrons, and provides a physically simple and intuitive way to compute correlation energies.
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Organisation Website: http://www.nottingham.ac.uk