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A man with short brown hair, wearing a green button-up shirt over a white t-shirt, smiles while sitting in front of a plain beige background.

Research Staff

Timothy Berkelbach, Ph.D.

Co-Director, Initiative for Computational Catalysis

Website
berkelbach.chem.columbia.edu

Bio

Timothy Berkelbach joined the Flatiron Institute in 2019 as a Research Scientist in the Center for Computational Quantum Physics. He is also an Associate Professor in the Department of Chemistry at Columbia University. His research is focused on the development and application of new computational methods for quantum chemistry and materials science, with a focus on excited states and spectroscopy. Previously, Tim was the Neubauer Family Assistant Professor in the Department of Chemistry and the James Franck Institute at the University of Chicago. He received his B.A. from NYU in 2009 and his Ph.D. from Columbia University in 2014. He was a postdoctoral fellow at the Princeton Center for Theoretical Science from 2014 to 2016. Tim has been named as a recipient of the AFOSR Young Investigator award, the Alfred P. Sloan Research Fellowship, the NSF CAREER award, the Hermann Kuemmel Early Achievement Award in Many-Body Physics, and the Presidential Early Career Award for Scientists and Engineers (PECASE).

 

A photo of Timothy Berkelbach, the co-director of the Initiative for Computational Catalysis

Flatiron Initiative for Computational Catalysis Co-Director Timothy Berkelbach Receives 2025 ACS Award in Pure Chemistry

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Flatiron Institute Launches Initiative for Computational Catalysis

Publications

Size-Consistent Adiabatic Connection Functionals via Orbital-Based Matrix Interpolation

Journal of Chemical Theory and Computation, arXiv:2511.01961, 2026

K. Bystrom and T. Berkelbach

Reaction dynamics of lithium-mediated electrolyte decomposition using machine learning potentials

arxiv:2509.14067, 2025

Sohang Kundu, Diana Chamaki, Hong-Zhou Ye, Garvit Agarwal, and T. Berkelbach

Improved energies and wave function accuracy with Weighted Variational Monte Carlo

arxiv:2507.01905, 2025

Huan Zhang, Robert J. Webber, Michael Lindsey, T. Berkelbach, and Jonathan Weare

Efficient Implementation of the Random Phase Approximation with Domain-based Local Pair Natural Orbitals

arXiv:2411.07352, November 11, 2024

Yu Hsuan Liang, Xing Zhang, G. Chan, T. Berkelbach, and Hong-Zhou Ye

Events

Machine Learning for Computational Catalysis

Workshop

November 16–18, 2026

Speakers

Angel Rubio, Timothy Berkelbach, Jutta Rogal, Ankit Mahajan, Diptarka Hait, + 2 more

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A man with short brown hair, wearing a green button-up shirt over a white t-shirt, smiles while sitting in front of a plain beige background.
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A Sustainable Future for Food in NYC

In Conversation

April 19, 2024

6–8 p.m. ET

Speakers

Timothy Berkelbach, Milagros De Hoz, Yemi Amu

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Milagros de Hoz Headshot
Yemi Amu standing in front of a bushel of flowers

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Initiative for Computational Catalysis

We develop and apply computational techniques to enable the rational design of more efficient and affordable catalysts.

Learn more
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