A new mixing of Hartree-Fock and local density-functional theories

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• Gihan Weerasinghe (TCM)
• Friday 11 June 2010, 16:00-16:30
• TCM Seminar Room, Cavendish Laboratory.

If you have a question about this talk, please contact Daniel Cole.

A. D. Becke, J. Chem. Phys., 98, 1372

Previous attempts to combine Hartree-Fock theory with local density-functional theory have been unsuccessful in applications to molecular bonding. We derive a new coupling of these two theories that maintains their simplicity and computational efficiency, and yet greatly improves their predictive power. Very encouraging results of tests on atomization energies, ionization potentials, and proton affinities are reported, and the potential for future development is discussed.

This talk is part of the TCM Journal Club series.

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