Prof. Peter Gill
Professor Gill gave the 3rd Liebig-College seminar about
Using Quantum Monte Carlo and wave function methods to improve density functional theory.
Wed, 10.06.2015, | 17:15-18:00 (HEG 19) |
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Abstract:
Although Density Functional Theory (DFT) is widely used by computational chemists, it is still far from perfect. In this talk, I will show that the foundation of DFT, the local density approximation, is appropriate for infinite systems but not for finite ones. I will then show how we are using Quantum Monte Carlo and explicitly correlated calculations to construct a new Generalised Local Density Approximation which is correct for both finite and infinite systems.