Awardee of the 2023-2024 Joseph O. Hirschfelder Prize in Theoretical Chemistry
Title: Density Functional Theory and Nonclassical Energy Functional Theory
Bio:
Donald G. Truhlar received a Ph. D. in Chemistry at Caltech in 1970, and since 1969 he has been on the faculty of the University of Minnesota in Minneapolis, where he is currently Regents Professor of Chemistry and Chemical Physics and a member of the Academy of Distinguished Teachers. His research interests are centered on quantum mechanics, chemical dynamics, variational transition state theory, potential energy functions, solvation, and statistical thermochemistry.
Professor Truhlar 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 and a Fellow of the American Association for the Advancement of Science, American Chemical Society (ACS), American Physical Society (APS) , Royal Society of Chemistry (RSC), and World Association of Theoretical and Computational Chemists (WATOC). He received Doctor Honoris Causa from the Technical University of Lodz, Poland and the Distinguished Alumnus Award from St. Mary’s University of Minnesota, and he was named Honorary Editor of Theoretical Chemistry Accounts.
Professor Truhlar’s service includes Associate Editor of the Journal of the American Chemical Society (1984-2016), Secretary of the Theoretical Chemistry Subdivision of the ACS (1981-89), and Chemical Physics Division Chair of the APS (2012-2013).
Prior to his selection for the Joseph O. Hirschfelder Prize in Theoretical Chemistry, he received the ACS Award for Computers in Chemical and Pharmaceutical Research, the ACS Peter Debye Award for Physical Chemistry, the ACS Award in Theoretical Chemistry, the NAS Award for Scientific Reviewing, the Schrödinger Medal of WATOC, the Dudley Herschbach Prize for Molecular Collision Dynamics, the RSC Chemical Dynamics Award, and the APS Earle K. Plyler Prize for Molecular Spectroscopy and Dynamics.
Professor Truhlar has given four previous lectures at the University of Wisconsin, Madison. In 1975 he presented “Approximations for the Exchange Potential in Electron Scattering at the Eighth Midwest Theoretical Chemistry Conference. In 1981 he presented “Resonances in Reactive Scattering” at the International Symposium for New Directions for the Molecular Theory of Gases and Liquids. He was twice selected by the Chemistry graduate students of the University of Wisconsin to deliver the Distinguished McElvain Lecture (1981, 2011); his lecture title in 2011 was “Density Functional Theory: Introduction and Current Status.”
His group Web page is https://truhlar.chem.umn.edu
Abstract:
Kohn-Sham density functional theory (KS-DFT) [1] has revolutionized the treatment of chemical properties and chemical reactions, as recognized by the award of the 1998 Nobel Prize in Chemistry to Walter Kohn. Ks-DFT is now a mature subject. This lecture will start slowly, reviewing the basic principles of KS-DFT. The key element is the exchange-correlation functional, which must be approximated, and I will review advances in density functional approximations leading up to the present state of the art, including the Minnesota functionals [2-4]. One issue to be stressed is that KS-DFT is a nonclassical energy functional theory based on a single Slater determinant.
The second part of the talk will go beyond KS-DFT to new kinds of nonclassical energy functionals based on multiconfigurational electronic wave functions. This kind of advance is particularly important for treating transition-metal chemistry, bond stretching and bond breaking processes in organic and inorganic chemistry, magnetic molecules and molecular qubits, most excited electronic states, and strongly correlated nanomaterials and solids. These materials can be treated more accurately than KS-DFT by using multiconfiguration nonclassical energy functional theory (MC-NEFT), which is a currently developing research area. I will introduce the basic ideas behind MC-NEFT and discuss three new kinds of nonclassical energy functionals: pair-density functionals [5-7], machine-learned data-driven functionals [8], and density coherence functionals based on the unpaired electron density [9,10].
[1] W. Kohn, A. D. Becke & R. G. Parr, J. Phys. Chem. 100, 12974 (1996).
[2] H. S. Yu, X. He, S. L. Li & D. G. Truhlar, Chem. Sci. 7, 5032 (2016).
[3] P. Verma & D. G. Truhlar, Trends in Chemistry 2, 302 (2020).
[4] Y. Liu, C. Zhang, Z. Liu, D. G. Truhlar, Y. Wang & X. He, Nature Comp. Sci. 3, 48 (2023).
[5] L. Gagliardi, D. G. Truhlar, G. Li Manni, R. K. Carlson, C. E. Hoyer & J. L. Bao, Acc. Chem. Res. 50, 66 (2017).
[6] C. Zhou, M. R. Hermes, D. Wu, J. J. Bao, R. Pandharkar, D. S. King, D. Zhang, T. R. Scott, A. O. Lykhin, L. Gagliardi & D. G. Truhlar, Chem. Sci. 13, 7685 (2022).
[7] A. Sauza-de la Vega, R. Pandharkar, G. Stroscio, A. Sarkar, D. G. Truhlar & L. Gagliardi, JACS Au 2, 2029 (2022).
[8] D. S. King, D. G. Truhlar & L. Gagliardi, J. Phys. Chem. Lett. 12, 7761 (2021).
[9] D. Zhang, M. R. Hermes, L. Gagliardi & D. G. Truhlar, JCTC 17, 2775 (2021).
[10] D. Zhang & D. G. Truhlar, submitted
Host: Prof. Xuhui Huang