Physical Chemistry Seminar: Professor Timothy Berkelbach, Columbia University
About the Seminar
"Electronic structure theories for surface chemistry and catalysis"
An accurate, first-principles description of chemical reactions on surfaces faces a long list of challenges, including bond-breaking, dispersive interactions, large system sizes, and gapless electronic structure of bulk metals. With the goal of attacking this large class of problems, I will present several recent developments beyond semilocal density functional theory, which has dominated the field to date. Specifically, I will describe a periodic implementation and applications of local coupled-cluster theory, as well as two methods in the family of hybrid/double-hybrid density functional theories. Evaluating these latter methods on benchmark databases relevant to catalysis demonstrates their promise for large-scale applications, including the training of machine-learning potentials for the accurate simulation of reaction dynamics.
About the Speaker
Timothy Berkelbach is an Associate Professor in the Department of Chemistry at Columbia University and Senior Research Scientist and Co-Director of the Initiative for Computational Catalysis at the Flatiron Institute. He received his B.A. in physics and chemistry from NYU in 2009 and his Ph.D. in chemical physics from Columbia in 2014. From 2014 to 2016, he was a postdoctoral fellow in the Princeton Center for Theoretical Science, and from 2016 to 2018, he was a Neubauer Family Assistant Professor at the University of Chicago. He moved to Columbia in 2019 and received tenure in 2022. For his research, he has received numerous awards, including the 2025 ACS Award in Pure Chemistry, the 2021 ACS National Fresenius Award, and the Presidential Early Career Award for Scientists and Engineers.