Professor Donald Truhlar

Regents Professor Donald Truhlar
Department of Chemistry
University of Minnesota

Density functional theory

Density functional theory has become the go-to tool for both theoreticians and experimentalists who want to use electronic structure theory to understand thermochemistry, spectra, mechanisms, and dynamics. Density functional theory has come quite a long distance since the award of a Nobel Prize to Walter Kohn in 1998. This lecture will attempt the almost impossible task of something for everyone. I will start with “What is density functional theory?” for beginners, continue on to “How well does it work?”, and finish with comments on the current state of the art including multi- configuration pair-density functional theory and the unpublished work on machine-learned integral-driven density functionals currently being developed in our group with Dr. Dayou Zhang and Dr. Yinan Shu.

Donald Truhlar

Donald G. Truhlar received a Ph. D. in Chemistry at Caltech and joined the faculty of the University of Minnesota in 1969; he is currently Regents Professor of Chemistry and Chemical Physics. He is a member of the National Academy of Sciences, American Academy of Arts and Sciences, and International Academy of Quantum Molecular Science. He is an Honorary Fellow of the Chinese Chemical Society and the Chemical Research Society of India. He is a Fellow of the American Association for the Advancement of Science, American Chemical Society, American Physical Society, Royal Society of Chemistry, and World Association of Theoretical and Computational Chemists. He received Doctor Honoris Causa from the Technical University of Lodz, Poland and distinguished alumnus awards from St. Mary’s University of Minnesota and Caltech. He received the Outstanding Advising and Mentoring Award from the Council of Graduate Students. His research interests are centered on chemical dynamics, quantum mechanics, and statistical mechanics.

Host: Prof. Kade Head-Marsden