Details of Grant 

EPSRC Reference:	GR/L56701/01
Title:	ELECTRON CORRELATION IN REAL SPACE
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:	20 October 1997	Ends:	19 October 1999	Value (£):	79,150
EPSRC Research Topic Classifications:	Chemical Structure
EPSRC Industrial Sector Classifications:	No relevance to Underpinning Sectors
Related Grants:
Panel History:
Summary on Grant Application Form
A new approach to the computation of molecular electronic structure is proposed. The method is an alternative formulation of standard perturbative (Moeller-Plesset) techniques for the simple introduction of electron correlation effects, but is more suited to the treatment of large molecules than existing approaches. Specifically, a single two-electron correlation factor represented in real space on a grid will allow a compact representation, enabling molecular electronic structure computations including correlation to be carried out with an effort which, for the first time, scales only linearly with the size of molecule. The approach will be fully developed theoretically, subjected to numerical evaluation, and implemented efficiently on scalar and parallel computing facilities.
Key Findings
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Organisation Website:	http://www.bham.ac.uk