Details of Grant 

EPSRC Reference:	GR/M09483/01
Title:	DENSITY FUNCTIONAL THEORY FOR LARGE SYSTEMS
Principal Investigator:	Gill, Professor PM
Other Investigators:
Researcher Co-Investigators:
Project Partners:
Department:	Chemistry
Organisation:	University of Cambridge
Scheme:	Standard Research (Pre-FEC)
Starts:	15 June 1998	Ends:	14 February 2000	Value (£):	50,980
EPSRC Research Topic Classifications:
EPSRC Industrial Sector Classifications:	No relevance to Underpinning Sectors
Related Grants:
Panel History:
Summary on Grant Application Form
Using the unifying framework of density functional theory (DFT), and statistical simulation and optimisation techniques, the investigators will address the following theoretical tasks:a) improve the Kohn-Sham density functional approach to the electronic structure of molecules by developing new exchange correlation functionals and new methodologies for handling large molecules, and extend DFT to obtain excitation energies via the frequency-dependent polarizability.b) Develop a systematic theory of intermolecular forces taking into account molecular shape, and providing a proper interpolation between short-range repulsion and long-range dispertion interactions. c) Developed improved optimisation techniques for an efficient exploration of energy landscapes associated with clusters, glasses and protein folding.d) Provide a systematic statistical theory of effective forces between electric double-layers around colloidal particles, clay platelets and flexible membranes, and investigate the resulting phase behaviour of colloidal suspensions and self-assembling surfactant systems.e) Apply state-of-the-art ab initio (Car-Parrinello) Molecular Dynamics simulations to a first principles investigation of chemical reactions in aqueous solutions, using appropriates methods to account for dynamical constraints.
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Organisation Website:	http://www.cam.ac.uk