Timothy C Berkelbach

Timothy C Berkelbach

Research Interest


We are a theoretical chemistry group interested in the electronic and optical properties of molecular, nanoscale, and condensed-phase materials.  We work on a variety of quantum-mechanical problems motivated by excited-state phenomena. This research occurs at the interface of physical chemistry, condensed-matter physics, and materials science.  In particular, we are interested in quantum dynamics, the phenomenology of emerging materials, and first-principles condensed-phase quantum chemistry.

“Optical Properties of Layered Hybrid Organic-Inorganic Halide Perovskites: A Tight-Binding GW-BSE Study,” Y. Cho and T. C. Berkelbach, J. Phys. Chem. Lett. 10, 6189 (2019)

“Beyond Walkers in Stochastic Quantum Chemistry: Reducing Error using Fast Randomized Iteration,” S. M. Greene, R. J. Webber, J. Weare, and T. C. Berkelbach, J. Chem. Theory Comput. 15, 4834 (2019)

“Many-body simulation of two-dimensional electronic spectroscopy of excitons and trions in monolayer transition-metal dichalcogenides,” R. Tempelaar and T. C. Berkelbach, Nature Comm. 10, 3419 (2019)

“Ab Initio Lifetime and Concomitant Double-Excitation Character of Plasmons at Metallic Densities,” A. M. Lewis and T. C. Berkelbach, Phys. Rev. Lett. 122, 226402 (2019)

“Random-phase approximation excitation energies from approximate equation-of-motion coupled-cluster doubles,” T. C. Berkelbach, J. Chem. Phys. 149, 041103 (2018)
selected as an Editor’s Pick and 2018 Editors’ Choice

“On the Relation between Equation-of-Motion Coupled-Cluster Theory and the GW Approximation,” M. F. Lange and T. C. Berkelbach, J. Chem. Theory. Comput. 14, 4224 (2018)

“Environmentally sensitive theory of electronic and optical transitions in atomically thin semiconductors,” Y. Cho and T. C. Berkelbach, Phys. Rev. B 97, 041409(R) (2018) selected as an Editors’ Suggestion

“PySCF: the Python-based simulations of chemistry framework,” Q. Sun, T. C. Berkelbach, N. S. Blunt, G. H. Booth, S. Guo, Z. Li, J. Liu, J. McClain, S. Sharma, S. Wouters, and G. K.-L. Chan, WIREs Comput. Mol. Sci. 8, e1340 (2018)

“Linear and nonlinear spectroscopy from quantum master equations,” J. H. Fetherolf and T. C. Berkelbach, J. Chem. Phys. 147, 244109 (2017)

“Gaussian-Based Coupled-Cluster Theory for the Ground-State and Band Structure of Solids,” J. McClain, Q. Sun, G. K.-L. Chan, and T. C. Berkelbach, J. Chem. Theory Comput. 13, 1209 (2017)