Tong Jiang

Theoretical Chemist

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

I study electronic structure and quantum dynamics to understand energy flow, conversion, and function in complex molecular and material systems.

Research Snapshot

Research overview diagram with panels for energy-flow systems, electronic correlation, correlation mechanisms, simulation methods, and software workflows.

Some broad motivating questions for me:

  • How do coupled electrons, phonons control energy transfer and charge transport in optoelectronics?
  • 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 / tensor-networks for strongly correlated systems, and explore machine-learning / quantum-computing crossovers to bring new predictive power.

Google Scholar ResearchGate tj.theochem@gmail.com

Publications

2026

  1. A scalable translationally invariant variational theory of ab initio polarons.
    M. Baumgarten, H. Wu, T. Jiang, J. Lee
    arXiv:2605.05675
  2. Ab initio auxiliary-field quantum Monte Carlo in the thermodynamic limit.
    J. Zhang, M.F. Chen, A. Rettig, T. Jiang, P.J. Robinson, H.Q. Dinh, A.Z. Ni, J. Lee
    arXiv:2602.16679
  3. Resolving the body-order paradox of machine learning interatomic potentials.
    S. Chong, T. Jiang, M. Domina, F. Bigi, F. Grasselli, J. Lee, M. Ceriotti
    J. Chem. Phys. 164, 064121 (2026)
  4. A benchmark of expert-level academic questions to assess AI capabilities.
    Center for AI Safety, Scale AI & HLE Contributors Consortium
    Nature 649, 1139 (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 6, e70224 (2025)
  2. 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. 125, 4569 (2025)
  3. 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 11, 102480 (2025)
  4. Excited state structure and decay rates for aggregates.
    Z. Shuai, Q. Sun, J. Ren, T. Jiang, W. Li
    Aggregate 6, e70013 (2025)
  5. 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 7, 013038 (2025)

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. 20, 6470 (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. 161, 162502 (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. 11, 2301093 (2023)
  2. Unified definition of exciton coherence length for exciton-phonon coupled molecular aggregates.
    T. Jiang, J. Ren, Z. Shuai
    J. Phys. Chem. Lett. 14, 4541 (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. 11, 2202621 (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. 12, e1614 (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. 21, 5394 (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. 34, 565 (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. 12, 9344 (2021)

2020

  1. Frequency domain density matrix renormalization group.
    T. Jiang, J. Ren, Z. Shuai
    Chem. J. Chin. Univ. 41, 2610 (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. 153, 084118 (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. 11, 3761 (2020)