Tianyu Zhu

Research

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.

Education

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

Honors

• USTC Guo Moruo Scholarship, 2013
• MIT Lester Wolfe Fellowship, 2017
• APS Division of Chemical Physics New Investigator Travel Award, 2020
• Psi-k Volker Heine Young Investigator Award Finalist, 2021
• NSF CAREER Award, 2023
• AFOSR Young Investigator Award, 2024

Representative Publications

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C. Venturella, J. Li, C. Hillenbrand, X. Leyva Peralta, J. Liu, T. Zhu, “Unified Deep Learning Framework for Many-Body Quantum Chemistry via Green’s Functions”, Nat. Comput. Sci., Accepted.

J. Li and T. Zhu, “Interacting-bath dynamical embedding for capturing non-local electron correlation in solids”, Phys. Rev. Lett. 133, 216402 (2024) (Editors’ Suggestion and Featured in Physics).

J. Li, Y. Jin, J. Yu, W. Yang, and T. Zhu, “Accurate Excitation Energies of Point Defects from Fast Particle-Particle Random Phase Approximation Calculations”, J. Phys. Chem. Lett. 15, 2757-2764 (2024).

J. Lei and T. Zhu, “Impact of Potential and Active-Site Environment on Single-Iron-Atom Catalyzed Electrochemical CO₂ Reduction from Accurate Quantum Many-Body Simulations”, ACS Catal. 14, 3933-3942 (2024).

T. Zhu and G. K.-L. Chan, “Ab Initio Full Cell GW+DMFT for Correlated Materials”, Phys. Rev. X 11, 021006 (2021).

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.