Recent news

Jan 2023

Jan 2023

Ethan and Xiao's paper Performance of periodic EOM-CCSD for band gaps of inorganic semiconductors and insulators is published in J. Chem. Phys. and featured on the cover!

Dec 2023

Toward Linear Scaling Auxiliary-Field Quantum Monte Carlo with Local Natural Orbitals is published in J. Chem. Theory Comput. A lot more to do at the interface of QMC and local correlation!

Dec 2023

Arai's paper Ligand field design enables quantum manipulation of spins in Ni2+ complexes, with the awesome Hill and Freedman groups, is published in Chemical Science! We study molecular qubits based on d8 Ni2+ and show that careful ligand design can be used to keep the zero-field splitting small (about 1 cm-1), which is necessary for microwave addressibility.

Dec 2023

Welcome to Diana Chamaki and Ellie Mackintosh, who join the group as first-year Ph.D. students!

Nov 2023

Henry's paper Vibrational heat-bath configuration interaction with semistochastic perturbation theory using harmonic oscillator or VSCF modals is published in J. Chem. Phys.! Stay tuned for more to come on selected CI for vibrational structure theory.

Nov 2023

Jason and Hong-Zhou's paper Can Spin-Component Scaled MP2 Achieve kJ/mol Accuracy for Cohesive Energies of Molecular Crystals? is published in J. Phys. Chem. Lett.! (tldr: no)

Nov 2023

Interplay between Local Moment and Itinerant Magnetism in the Layered Metallic Antiferromagnet TaFe1.14Te3, a huge Columbia collaboration featuring DFT calculations by Sylvia, is published in Nano Lett.

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Group Members


Timothy Berkelbach

Principal Investigator

Postdoc, Princeton University (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)


Diana Chamaki

Graduate Student

B.A. UC Berkeley (2021)


Dipti Jasrasaria

Postdoctoral Researcher

Ph.D. UC Berkeley (2022)
M.Phil. University of Cambridge (2017)
A.B. Harvard University (2016)


Arailym Kairalapova

Postdoctoral Researcher

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


Sohang Kundu

Postdoctoral Researcher

Ph.D. UIUC (2023)
M.Sc. IIT Bombay (2017)
B.Sc. Presidency University, Kolkata (2015)


Yu Hsuan (Jason) Liang

Graduate Student

B.S. UC Berkeley (2021)


Eleanor Mackintosh

Graduate Student

M.Sc. University of Oxford (2023)
M.Ed. Harvard University (2022)
B.S. Davidson College (2021)


Petra Shih

Graduate Student

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


Henry Tran

Postdoctoral Researcher

Ph.D. MIT (2022)
M.Phil. University of Cambridge (2017)
B.S. Ohio State (2016)


Ethan Vo

Graduate Student

B.S. University of Washington (2020)


Hong-Zhou Ye

Postdoctoral Researcher
starting at UMD Jun 2024

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

Show/hide former members

LaToya Anderson

Visiting undergraduate student

B.S. Brooklyn College (expected 2024)

Giulia Biffi

Visiting Graduate Student

Researcher, Siemens Simcenter Culgi

James Callahan

Graduate Student

Teacher, Newton North High School

Yeongsu Cho

Graduate Student

Postdoc, MIT, Kulik group

Jonathan Fetherolf

Graduate Student

Postdoc, Yale, Hammes-Schiffer group

Tamar Goldzak

Postdoctoral Researcher

Assistant Professor, Bar-Ilan University

Sam Greene

Graduate Student

Postdoc, UT Austin, Siegel group

Norah Hoffmann

Postdoctoral Researcher

Assistant Professor, NYU

Malte Lange

Graduate Student

Co-founder, Minoa

Bryan Lau

Postdoctoral Researcher

Data Scientist, The Trade Desk

Alan Lewis

Postdoctoral Researcher

Lecturer, University of York

Verena Neufeld

Postdoctoral Researcher

Postdoc, Caltech

James Smith

Flatiron Research Fellow

Software Engineer, Lucata

Shi-Ning Sun

Undergraduate Student

Ph.D. student, Caltech, Minnich group

Xiao Wang

Flatiron Research Fellow

Assistant Professor, UC Santa Cruz

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 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 in the Department of Chemistry and the James Franck Institute at the University of Chicago. He moved to Columbia in 2019 and received tenure in 2022. From 2019 to 2022, he was also a Research Scientist in the Center for Computational Quantum Physics at the Flatiron Institute.

Columbia University

3000 Broadway, 518 Havemeyer Hall, New York NY 10027

1 212 854 0347

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 Columbia PhD program or postdoctoral openings.