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Details of Grant 

EPSRC Reference: GR/N07912/01
Title: ORBITAL-FREE QUANTUM CHEMISTRY
Principal Investigator: Knowles, Professor PJ
Other Investigators:
Researcher Co-Investigators:
Project Partners:
Department: School of Chemistry
Organisation: University of Birmingham
Scheme: Standard Research (Pre-FEC)
Starts: 01 March 2000 Ends: 28 February 2003 Value (£): 135,209
EPSRC Research Topic Classifications:
Chemical Structure
EPSRC Industrial Sector Classifications:
No relevance to Underpinning Sectors Chemicals
Related Grants:
Panel History:  
Summary on Grant Application Form
New ideas in molecular electronic structure theory will be developed, with a view to enhancing significantly the accuracy and applicability of the quantum-mechanical methods that are widely used in chemistry. The new methods rely on treating the electronic density, the 1 body density matrix, and the 2-body density as the fundamental objects, rather than relying on a set of molecular orbitals to carry them indirectly. This offers the prospect of enhanced efficiency (and therefore wider applicability) for standard theories, and also the flexibility to introduce new theories for electron correlation that might offer, for a reasonable effort, greater accuracy than can be achieved with current standard methods.
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Organisation Website: http://www.bham.ac.uk