The Berkelbach Group
Theoretical chemistry in New York City
Department of Chemistry at Columbia University
Center for Computational Quantum Physics at the Flatiron Institute
Department of Chemistry at Columbia University
Center for Computational Quantum Physics at the Flatiron Institute
Sep 2021
Hong-Zhou's paper Tight distance-dependent estimators for screening two-center and three-center short-range Coulomb integrals over Gaussian basis functions is published in J. Chem. Phys.!
Sep 2021
Yeongsu and Sylvia's paper A simplified GW/BSE approach for charged and neutral excitation energies of large molecules and nanomaterials is posted to the arXiv! Exhausted with building semiempirical models by hand (like in this paper), we have long wanted a cheap, black-box method.
Aug 2021
Petra's paper Anharmonic Lattice Dynamics from Vibrational Dynamical Mean-Field Theory is posted to the arXiv! A new embedding approach for interacting phonons, VDMFT is exact in the harmonic and molecular limits, nonperturbative, systematically improvable, and applicable to classical or quantum nuclei.
Aug 2021
Congratulations to Tami, who has accepted a faculty position in the Materials Science and Engineering program at Bar-Ilan University, where she will start in January 2022!
Aug 2021
Malte's paper Improving MP2 band gaps with low-scaling approximations to EOM-CCSD is published in J. Chem. Phys. and selected as an Editor's Pick.
Jul 2021
One week, two new doctors! Yeongsu defends her thesis "Semiempirical methods for excited states of nanomaterials" and Jonathan defends his thesis "Dynamics and spectroscopy of strongly coupled electrons and nuclei". Congratulations Dr. Cho and Dr. Fetherolf!
Jul 2021
Hong-Zhou's paper Tight distance-dependent estimators for screening two-center and three-center short-range Coulomb integrals over Gaussian basis functions is posted to the arXiv. The results in the paper are general but were needed by us to bring increased speed and robustness to our periodic range-separated Gaussian density fitting.
Jul 2021
Because there's so much more to life beyond the first excited state, Xiao's paper Absorption Spectra of Solids from Periodic Equation-of-Motion Coupled-Cluster Theory is posted to the arXiv.
Fellow at PCTS (2014-2016)
Ph.D. Columbia University (2014)
B.A. NYU (2009)
NSF Graduate Research Fellow (2019-2022)
B.S. Penn State (2019)
NDSEG Fellow (2019-2022)
M.S. University of Chicago (2018)
B.A. Harvard University (2014)
Postdoc MIT (2017-2019)
Ph.D. Technion (2017)
B.Sc. Technion (2010)
DOE SCGSR Fellow (2021-2022)
MolSSI Software Fellow (2019-2021)
M.S. Oxford University (2016)
Rhodes Scholar (2014-2016)
B.S. University of Chicago (2014)
Ph.D. Max Planck Institute, Hamburg (2020)
M.Sc. Berlin Institute of Technology & FHI (2016)
B.Sc. Berlin Institute of Technology (2013)
Ph.D. University of Pittsburgh (2020)
B.S. Nazarbayev University (2015)
Postdoc Flatiron Institute (2019-2020)
Postdoc University of Chicago (2017-2019)
Ph.D. Northwestern University (2017)
B.S. University of Toronto (2011)
Ph.D. University of Cambridge (2020)
M.Phil. University of Cambridge (2015)
M.Sci., B.A. University of Cambridge (2014)
M.S. National Taiwan University (2018)
B.S. National Taiwan University (2016)
Ph.D. University of Colorado Boulder (2020)
B.S. Davidson College (2014)
Postdoc Virginia Tech (2016-2018)
Ph.D. University of Georgia (2016)
B.S. Beihang University (2012)
Ph.D. MIT (2020)
B.S. Peking University (2015)
B.S. Brooklyn College (expected 2024)
Ed.M. student, Harvard (expected 2022)
We work on a variety of quantum-mechanical problems motivated by excited-state phenomena. This research occurs at the fascinating interface of physical chemistry, condensed-matter physics, and materials science.
Building on modern theories of quantum dynamics, we develop powerful simulation techniques for nonequilibrium and time-resolved spectroscopies. These new tools enable the accurate simulation of extremely large and complex sytems, providing new insights into excited-state structure and dynamics.
We are actively exploring the excited-state behavior of fundamentally interesting and technologically promising materials, especially those that are anisotropic, layered, or low-dimensional. Particular materials of interest include conjugated polymers, organic molecular crystals, and quasi-two-dimensional inorganic semiconductors.
Aiming towards highly accurate but insightful descriptions of electronic excitations, we formulate and apply electronic structure methods adapted for the condensed phase. Some of our favorite tools are low-energy effective theories, many-body diagrammatics, and coupled-cluster techniques.
Interested in learning more?
Check out our publications!Timothy Berkelbach is an Associate Professor in the Department of Chemistry at Columbia University and a Research Scientist in the Center for Computational Quantum Physics at the Flatiron Institute. From 2016 to 2018, he was a Neubauer Family Assistant Professor in the Department of Chemistry and the James Franck Institute at the University of Chicago. He received his B.A. in physics and chemistry from NYU in 2009 and his Ph.D. in chemical physics from Columbia University in 2014, where he was a Department of Energy Office of Science Graduate Research Fellow advised by David Reichman. Tim then spent two years as a fellow of the Princeton Center for Theoretical Science, working with Garnet Chan. He currently serves on the Early Career Editorial Advisory Board for the Journal of Chemical Physics.
2020 ACS National Fresenius Award
2019 Presidential Early Career Award for Scientists and Engineers (PECASE)
2019 Hermann Kuemmel Early Achievement Award in Many-Body Physics
2019 NSF CAREER Award
3000 Broadway, 518 Havemeyer Hall, New York NY 10027
1 212 854 0347
162 Fifth Avenue, Office 934, New York NY 10010
1 646 876 5930
We welcome students and postdocs of all genders, races, ages, sexual orientations, and disability statuses. If you're interested in joining us in one of the most multicultural cities in the world, contact Tim for more information on the graduate program at Columbia or postdoctoral openings at Columbia or the Flatiron Institute.
