Tianyu Zhu

Member of Yale faculty since 2021

Research Interests

  • Theoretical Chemistry


The Zhu group is interested in developing electronic structure theories and numerical algorithms to investigate complex quantum phenomena at the intersection of chemistry, physics, and materials science. Specifically, our research aims at creating systematically improvable electronic structure tools for describing strongly correlated electron systems and molecule-solid interfaces toward predictive accuracy, by bridging modern advances in many-body quantum chemistry, materials modeling, quantum embedding methods, and artificial intelligence. These new computational techniques will be applied to design heterogeneous solid-state materials for quantum technology, explore vast design space of transition metal catalysts, and understand charge transfer processes in molecule-solid solar cell heterojunctions.


B.S. University of Science and Technology of China, 2013
Ph.D. Massachusetts Institute of Technology, 2018
Postdoctoral Scholar, California Institute of Technology, 2018-2021


Psi-k Volker Heine Young Investigator Award Finalist, 2021
APS Division of Chemical Physics New Investigator Travel Award, 2020
MIT Lester Wolfe Fellowship, 2017
USTC Guo Moruo Scholarship, 2013

Representative Publications

Google Scholar: https://scholar.google.com/citations?user=NsGTgU8AAAAJ&hl=en

T. Zhu, G. K.-L. Chan. “Ab Initio Full Cell GW+DMFT for Correlated Materials”, Phys. Rev. X 202111, 021006.

T. Zhu, Z.-H. Cui, G. K.-L. Chan. “Efficient Formulation of Ab Initio Quantum Embedding in Periodic Systems: Dynamical Mean-Field Theory”, J. Chem. Theory Comput. 2020, 16, 141-153.

T. Zhu, C. A. Jimenez-Hoyos, J. McClain, T. C. Berkelbach, G. K.-L. Chan. “Coupled-Cluster Impurity Solvers for Dynamical Mean-Field Theory”, Phys. Rev. B 2019, 100, 115154.

T. Zhu, T. Van Voorhis. “Unravelling the Fate of Host Excitons in Host-Guest Phosphorescent Organic Light-Emitting Diodes”, J. Phys. Chem. C 2019, 123, 10311-10318.

T. Zhu, P. de Silva, T. Van Voorhis. “Implementation of the Many-Pair Expansion for Systematically Improving Density Functional Calculations of Molecules”, J. Chem. Theory Comput. 2019, 15, 1089-1101.