Making quantum chemistry work for metals

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• James Shepherd, Rice University
• Wednesday 03 December 2014, 11:00-11:40
• TCM Seminar Room, Cavendish Laboratory.

If you have a question about this talk, please contact Gareth Conduit.

The outcome of chemical reactions, such as those on the surface of metal catalysts, can depend on competition between energies that differ by 1 mHa – 1/1000th the electron binding energy in a hydrogen atom.

An approach commonly taken by quantum chemists is the use of coupled cluster theory – a wave function approach that goes beyond mean field theories in its treatment of electron correlation. Pioneering work has recently shown that high accuracy calculations are already possible for molecular crystals and insulators. However, as band gaps close, many approximate electronic structure methods are known to fail.

This talk discusses how we might make coupled cluster theory work for metals.

This will draw on material from Phys. Rev. Lett. 110, 226401 (2013) and Phys. Rev. Lett. 112, 133002 (2014), both available at: www.jjshepherd.com/papers

This talk is part of the Theory of Condensed Matter series.

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