Beyond DFT: Wave Function Approaches to Hard Problems in Photosynthesis

Please join Yale Chemistry for a special seminar in theory chemistry with Dr. Dimitrios A. Pantazis, Research Group Leader at the Max-Planck-Institut für Kohlenforschung.

Summary: The reliable theoretical description of molecular components and processes of biological photosynthesis from first-principles quantum mechanics is essential for understanding the functional principles of natural photosynthesis and for guiding the development of bioinspired artificial systems. From the intricate details of biological water oxidation to the description of light-dependent processes involving photosynthetic pigments, quantum chemistry faces a persistent range of challenges. For transition metal clusters such as the tetramanganese-calcium cluster of the oxygen-evolving complex, these include the accurate description of spin states, exchange coupling interactions, and spin-dependent spectroscopic properties connected to paramagnetic resonance techniques. For photosynthetic pigments, the challenges center on the description of excited and charge-transfer states, as well as the incorporation of environmental effects. Although density functional theory has been used productively in all of the above areas, its limitations are keenly felt. Here I will discuss these limitations and describe ongoing efforts in our group to develop practical computational protocols beyond DFT using wave function theories, including modern localized implementations of coupled-cluster theory and multireference approaches that treat both static and dynamic electron correlation. Such methods are already transforming the way we address long-standing problems in photosynthesis research and will become increasingly relevant with ongoing advances in computational platforms and paradigms.

The Pantazis group performs fundamental research in the field of quantum inorganic and bioinorganic chemistry, with emphasis on the advanced theoretical investigation of the electronic structure, magnetism, spectroscopy and reactivity of transition metal systems. A principal research target of the group is the computational study of photosynthesis in all of its aspects, with the aim to contribute fundamental insights towards the development of synthetic catalytic systems for molecular solar fuels. For more information on Prof. Pantazis' research: Dimitrios A. Pantazis Group

Hosted by Victor Batista and Jinchan Liu, Batista Group