Sam's paper, Improved Fast Randomized Iteration Approach to Full Configuration Interaction, with Rob Webber and Jonathan Weare, is posted to the arXiv.
Jonathan's paper, A unification of the Holstein polaron and dynamic disorder pictures of charge transport in organic crystals, is accepted for publication in Physical Review X!
Excitons in Solids from Periodic Equation-of-Motion Coupled-Cluster Theory is published in J. Chem. Theory Comput. Congrats Xiao and great work!
Tim is appointed to the Early Career Editorial Advisory Board of the Journal of Chemical Physics.
Alan's paper, Ab Initio Linear and Pump-Probe Spectroscopy of Excitons in Molecular Crystals, is published in J. Phys. Chem. Letters! Awesome work Alan!
Summarizing the design philosophy, features, and impact, Recent developments in the PySCF program package is posted to the arXiv. This article describes the state of PySCF v1.7.1, the final version before v2.0 - coming soon!
Xiao's paper, Excitons in solids from periodic equation-of-motion coupled-cluster theory, is posted to the arXiv. Across eight semiconductors and insulators, EOM-CCSD predicts first excitation energies with a mean absolute error of 0.27 eV!
Tim and Michael Thoss served as Guest Editors for a Special Topic on the dynamics of open quantum systems in the Journal of Chemical Physics. Read the preface here.
Sam is selected as a MolSSI Investment Software Fellow. Congrats Sam!
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)
B.A. Harvard University (2014)
B.A. Seoul National University (2015)
NSF Graduate Research Fellow (2018-2021)
B.A. Rutgers University (2016)
Postdoc MIT (2017-2019)
Ph.D. Technion (2017)
B.Sc. Technion (2010)
MolSSI Software Fellow (2019-2021)
M.S. Oxford University (2016)
Rhodes Scholar (2014-2016)
B.S. University of Chicago (2014)
NSF Graduate Research Fellow (2018-2021)
B.S. University of Washington (2016)
Ph.D. Northwestern University (2017)
B.S. University of Toronto (2011)
M.S. National Taiwan University (2018)
B.S. National Taiwan University (2016)
Postdoc Virginia Tech (2016-2018)
Ph.D. University of Georgia (2016)
B.S. Beihang University (2012)
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.
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 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. 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 closely with Garnet Chan. Since starting his independent career, 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).
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Diverse problems require diverse teams. 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.