Tong Jiang

I am a postdoctoral fellow in Prof. Joonho Lee’s group at Harvard University (2023–present). I earned my Ph.D. in Chemistry from Tsinghua University (2018–2023) under Prof. Zhigang Shuai, where my dissertation Response Theory for Matrix Product States in Frequency Space received the university dissertation award.

During my Ph.D., I developed and applied density matrix renormalization group (DMRG) methods to electron–phonon problems. At Harvard, I am scaling electron–phonon dynamics toward ab initio descriptions and broadening my expertise in electronic structure methods, especially auxiliary-field quantum Monte Carlo (AFQMC) and its intersections with machine learning and quantum computing.

My research supports advances across diverse applications, including the exciton/polaron physics in energy materials (organic semiconductors, aggregates, perovskites), electronic correlation in catalysis and drug discovery (transition-metal biocatalysis, accurate binding affinity calculations).

Contact

email: tongjiang@g.harvard.edu or tj.theochem@gmail.com

github: jiangtong1000

Publications (Google Scholar)

2025

  1. 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
  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, 9, 4569–4602 (2025) | arXiv:2407.11672
  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, 102480 (2025)
  4. Excited State Structure and Decay Rates for Aggregates.
    Z. Shuai, Q. Sun, J. Ren, T. Jiang, W. Li
    Aggregate, 0:e70013 (2025)
  5. Humanity's Last Exam.
    arXiv:2501.14249
  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, 7, 013038 (2025) | arXiv:2405.05440

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, 15, 6470-6484 (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) | arXiv:2406.16238

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(18), 23011093 (2023) | chemrxiv
  2. Unified Definition of Exciton Coherence Length for Exciton-Phonon Coupled Molecular Aggregates.
    T. Jiang, J. Ren, Z. Shuai
    J. Phys. Chem. Lett., 14, 4541–4547 (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(5), 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., 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, 5394−5400 (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(5), 565-582 (2021) | chemrxiv
  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, 9344-9352 (2021) | chemrxiv

2020

  1. Frequency Domain Density Matrix Renormalization Group.
    T. Jiang, J. Ren, Z. Shuai
    Chem. J. Chin. Univ, 41, 2610~2628 (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) | arXiv:2006.02056
  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, 3761−3768 (2020)