Tong Jiang

Theoretical Chemist

about me

I am a Gordon & Betty Moore postdoctoral fellow (2026–) at Harvard University, where I have been working with Prof. Joonho Lee since 2023. I earned Ph.D. from Tsinghua University (2018–2023), advised by Prof. Zhigang Shuai, where I received the University Dissertation Award.

tongjiang@g.harvard.edu • tj.theochem@gmail.com

research focus

I am interested in "nonequilibrium quantum dynamics and electronic structure in complex systems". Some broad motivating questions for me are: how coupled electron and phonon control the energy transfer / charge transport in organic semiconductors and perovskites? how to tackle electronic structure more accurately and efficiently, from closed-shell molecules to transition-metal chemistry and emerging quantum materials?

I develop first-principles methods for electron–phonon dynamics, build quantum Monte Carlo and tensor-network methods for strongly correlated systems, and explore machine-learning and quantum-computing crossovers to bring new predictive power.

Research Overview

Google Scholar

2026

  1. A benchmark of expert-level academic questions to assess AI capabilities.
    Center for AI Safety, Scale AI & HLE Contributors Consortium
    Nature (2026)

2025

  1. A Molecular Descriptor Guided Asymmetric Strategy for High Carrier-Mobility Light-Emitting Organic Semiconductors.
    J. Liu, Q. Sun, Y. Shi, T. Jiang, X. Shi, J. Liu, J. Zhang, Y. Zhai, Y. Wang, Q. Peng, W. Hu, Y. Liu, Z. Shuai, L. Jiang
    Aggregate (2025)
  2. Resolving the Body-Order Paradox of Machine Learning Interatomic Potentials.
    S. Chong, T. Jiang, M. Domina, F. Bigi, F. Grasselli, J. Lee, M. Ceriotti
    arXiv:2509.14146
  3. Walking through Hilbert Space with Quantum Computers.
    T. Jiang, J. Zhang, M. Baumgarten, M.-F. Chen, H.Q. Dinh, A. Ganeshram, N. Maskara, A. Ni, J. Lee
    Chem. Rev. (2025)
  4. Why sulfur is important in lincosamide antibiotics.
    K.J.Y. Wu, E.V. Aleksandrova, P.J. Robinson, A.E. Benedetto, M. Yu, B.I.C. Tresco, D.N.Y. See, T. Jiang, A. Ramkissoon, C.F. Dunand, M.S. Svetlov, J. Lee, Y.S. Polikanov, A.G. Myers
    Chem (2025)
  5. Excited State Structure and Decay Rates for Aggregates.
    Z. Shuai, Q. Sun, J. Ren, T. Jiang, W. Li
    Aggregate (2025)
  6. Unbiasing Fermionic Auxiliary-Field Quantum Monte Carlo with Matrix Product State Trial Wavefunctions.
    T. Jiang, B. O'Gorman, A. Mahajan, J. Lee
    Phys. Rev. Research (2025)
  7. Humanity's Last Exam.
    arXiv:2501.14249

2024

  1. TD-DMRG Study of Exciton Dynamics with both Thermal and Static Disorders for Fenna-Matthews-Olson Complex.
    Z. Sheng, T. Jiang, W. Li, Z. Shuai
    J. Chem. Theory Comput. (2024)
  2. Improved Modularity and New Features in ipie: Toward Even Larger AFQMC Calculations on CPUs and GPUs at Zero and Finite Temperatures.
    T. Jiang, M. Baumgarten, P.-F. Loos, A. Mahajan, A. Scemama, S.F. Ung, J. Zhang, F.D. Malone, J. Lee
    J. Chem. Phys. (2024)

2023

  1. Automatic Screen-out of Ir(III) Complex Emitters by Combined Machine Learning and Computational Analysis.
    Z. Cheng, J. Liu, T. Jiang, M. Chen, F. Dai, Z. Gao, G. Ke, Z. Zhao, Q. Ou
    Adv. Opt. Mat. (2023)
  2. Unified Definition of Exciton Coherence Length for Exciton-Phonon Coupled Molecular Aggregates.
    T. Jiang, J. Ren, Z. Shuai
    J. Phys. Chem. Lett. (2023)

2022

  1. Influence of Intermolecular Packing on Light Emitting Efficiency and Carrier‑Mobility of Organic Semiconductors: Theoretical Descriptor for Molecular Design.
    Q. Sun, T. Jiang, Q. Ou, Q. Peng, Z. Shuai
    Adv. Opt. Mat. (2022)
  2. Time-Dependent Density Matrix Renormalization Group Method for Quantum Dynamics in Complex Systems.
    J. Ren, W. Li, T. Jiang, Y. Wang, Z. Shuai
    WIREs Comput. Mol. Sci. (2022)

2021

  1. Intermolecular Charge-Transfer-Induced Strong Optical Emission from Herringbone H‑Aggregates.
    Q. Sun, J. Ren, T. Jiang, Q. Peng, Q. Ou, Z. Shuai
    Nano Lett. (2021)
  2. Time-Dependent Density Matrix Renormalization Group Coupled with n-Mode Representation Potentials for the Excited State Radiationless Decay Rate: Formalism and Application to Azulene.
    J. Ren, Y. Wang, W. Li, T. Jiang, Z. Shuai
    Chin. J. Chem. Phys. (2021)
  3. Chebyshev Matrix Product States with Canonical Orthogonalization for Spectral Functions of Many-Body Systems.
    T. Jiang, J. Ren, Z. Shuai
    J. Phys. Chem. Lett. (2021)

2020

  1. Frequency Domain Density Matrix Renormalization Group.
    T. Jiang, J. Ren, Z. Shuai
    Chem. J. Chin. Univ. (2020)
  2. A General Automatic Method for Optimal Construction of Matrix Product Operators Using Bipartite Graph Theory.
    J. Ren, W. Li, T. Jiang, Z. Shuai
    J. Chem. Phys. (2020)
  3. Finite Temperature Dynamical Density Matrix Renormalization Group for Spectroscopy in Frequency Domain.
    T. Jiang, W. Li, J. Ren, Z. Shuai
    J. Phys. Chem. Lett. (2020)