Prof. Dr. Martin Kaupp, Technical University of Berlin, Germany

Novel Density Functionals for Improved Chemical Applications

Start Date 01.11.2022 - 16:30
Location University of Zurich, Department of Chemistry
Lecture Hall Y03-G-95

Density functional theory is the workhorse quantum-chemical method in many research areas. While a stagnation of the development of new functionals has been claimed in recent years, I will demonstrate in my lecture that the concept of local hybrid functionals with position-dependent exact-exchange admixture offers ways out of the usual “zero-sum-game” between delocalization errors and strong-correlation errors. Local hybrids have now reached the maturity where we can make use of their advantages for real-life chemical systems. After introducing the basics of local hybrids, I will give examples from different areas of interest. Improved treatments of mixed-valence systems offer new insights into single-molecule conductance. Improved predictions of NMR parameters have led to new insights of charge-assisted hydrogen bonding in organic solvents. And improved treatments of various classes of excited states in TDDFT calculations allow, for example, the calculation of improved vibronic phosphorescence spectra or the screening of singlet fission chromophores.