Prof. Peter Gill

Professor Gill gave the 3^rd Liebig-College seminar about 

Using Quantum Monte Carlo and wave function methods to improve density functional theory.

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.