Density functional theory as a framework to develop new methods

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• Professor Andreas Savin (Université Pierre et Marie Curie, Paris VI)
• Wednesday 09 October 2013, 14:15-15:15
• Department of Chemistry, Cambridge, Unilever lecture theatre.

If you have a question about this talk, please contact Aron Cohen.

Density functionals are mostly seen as a valuable tool in electronic structure calculations. Hidden behind this success, and also with a promising potential, are methods that can be developed starting with density functional theory. The structure of the talk is the following.

1. Recalling the Hohenberg-Kohn theorem, the Kohn-Sham model, and the adiabatic connection.
2. Judging density functional approximations.
3. Generalizing the Kohn-Sham model: defining other model Hamiltonian.
4. Giving up density functionals: the Overhauser model, energy extrapolation.

This talk is part of the Theory - Chemistry Research Interest Group series.

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