Recent news

Dec 2020

A great collaboration with the Nuckolls and Roy groups at Columbia featuring topological band structure characterization by Yeongsu, Polytypism, Anisotropic Transport, and Weyl Nodes in the van der Waals Metal TaFeTe4 is published in JACS!

Nov 2020

Welcome to Ethan Vo, who joins the group as a first-year graduate student! Before coming to Columbia, Ethan was an undergraduate at the University of Washington.

Oct 2020

A new paper from Jonathan is posted to the arXiv! Vibrational heat-bath configuration interaction can efficiently calculate anharmonic vibrational spectra of large molecules with sub-wavenumber accuracy.

Oct 2020

Yeongsu and Sam team-up, comparing large variational calculations and diffusion Monte Carlo for Simulations of Trions and Biexcitons in Layered Hybrid Organic-Inorganic Lead Halide Perovskites!

Oct 2020

Bryan's paper, Regional Embedding Enables High-Level Quantum Chemistry for Surface Science, a collaboration with Gerald Knizia, is posted to the arXiv!

Sep 2020

Sylvia's paper, Full-Frequency GW without Frequency, is posted to the arXiv!

Sep 2020

Welcome back to postdoc James Smith (Ph.D. CU Boulder, Sharma group), who returns to CCQ as a Flatiron Research Fellow after spending summer 2019 as a CCQ Summer Intern.

Sep 2020

Welcome to our new Columbia postdocs Norah Hoffmann (Ph.D. MPSD, Rubio group), Arai Kairalapova (Ph.D. Pitt, Jordan group), Verena Neufeld (Ph.D. Cambridge, Thom group), and Hongzhou Ye (Ph.D. MIT, Van Voorhis group)!

Aug 2020

Malte's paper, Active space approaches combining coupled-cluster and perturbation theory for ground states and excited states, is published in a special issue of Molecular Physics in honor of Jürgen Gauss.

Aug 2020

Tim receives the 2020 ACS National Fresenius Award sponsored by Phi Lambda Upsilon!

Aug 2020

Sam's paper, Improved Fast Randomized Iteration Approach to Full Configuration Interaction, is published in J. Chem. Theory Comput.

Aug 2020

An NSF award to the Berkelbach, Nuckolls, Rovis, Roy, and Venkataraman groups will support the Center for Chemistry with Electric Fields (ChEF), an NSF Center for Chemical Innovation. [Columbia News]

View older news

Group Members


Timothy Berkelbach

Principal Investigator

Fellow at PCTS (2014-2016)
Ph.D. Columbia University (2014)
B.A. NYU (2009)


Sylvia Bintrim

Graduate Student

NSF Graduate Research Fellow (2019-2022)
B.S. Penn State (2019)


James Callahan

Graduate Student

NDSEG Fellow (2019-2022)
M.S. University of Chicago (2018)
B.A. Harvard University (2014)


Yeongsu Cho

Graduate Student

M.S. University of Chicago (2017)
B.A. Seoul National University (2015)


Jonathan Fetherolf

Graduate Student

NSF Graduate Research Fellow (2018-2021)
M.S. University of Chicago (2017)
B.A. Rutgers University (2016)


Tamar Goldzak

Postdoctoral Researcher

Postdoc MIT (2017-2019)
Ph.D. Technion (2017)
B.Sc. Technion (2010)


Sam Greene

Graduate Student
joint w/ J. Weare (NYU Courant)

MolSSI Software Fellow (2019-2021)
M.S. Oxford University (2016)
Rhodes Scholar (2014-2016)
B.S. University of Chicago (2014)


Norah Hoffmann

Postdoctoral Researcher

Ph.D. Max Planck Institute, Hamburg (2020)
M.Sc. Berlin Institute of Technology & FHI (2016)
B.Sc. Berlin Institute of Technology (2013)


Arailym Kairalapova

Postdoctoral Researcher

Ph.D. University of Pittsburgh (2020)
B.S. Nazarbayev University (2015)


Malte Lange

Graduate Student

NSF Graduate Research Fellow (2018-2021)
M.S. University of Chicago (2017)
B.S. University of Washington (2016)


Bryan Lau

Postdoctoral Researcher

Postdoc Flatiron Institute (2019-2020)
Postdoc University of Chicago (2017-2019)
Ph.D. Northwestern University (2017)
B.S. University of Toronto (2011)


Verena Neufeld

Postdoctoral Researcher

Ph.D. University of Cambridge (2020)
M.Phil. University of Cambridge (2015)
M.Sci., B.A. University of Cambridge (2014)


Petra Shih

Graduate Student

M.S. National Taiwan University (2018)
B.S. National Taiwan University (2016)

James Smith

James Smith

Flatiron Research Fellow

Ph.D. University of Colorado Boulder (2020)
B.S. Davidson College (2014)


Ethan Vo

Graduate Student

B.S. University of Washington (2020)


Xiao Wang

Flatiron Research Fellow

Postdoc Virginia Tech (2016-2018)
Ph.D. University of Georgia (2016)
B.S. Beihang University (2012)


Hongzhou Ye

Postdoctoral Researcher

Ph.D. MIT (2020)
B.S. Peking University (2015)

Show/hide former members

Giulia Biffi

Visiting graduate student

Ph.D. student, IIT, Krahne group

Alan Lewis

Postdoctoral Researcher

Postdoc, MPSD, Rossi group

Shi-Ning Sun

Undergraduate Student

Ph.D. student, Caltech, Minnich group

Research areas

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.

Quantum dynamics and spectroscopy

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.

Emerging materials

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.

Condensed-phase electronic structure

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!

About Tim

Timothy Berkelbach is an Assistant 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.

Columbia University

3000 Broadway, 518 Havemeyer Hall, New York NY 10027

1 212 854 0347

Flatiron Institute

162 Fifth Avenue, Office 934, New York NY 10010

1 646 876 5930

Join us!

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.