Publications

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2026

  1. Momentum-resolved spectral functions of two-dimensional Holstein and BSSH polarons.
    Delocalized coupled-cluster theory for polaron structure and dynamics.
    H. Wu, M. Baumgarten, T. Jiang, J. Lee
    arXiv:2608.04979
  2. Conceptual molecular-crystal unit cell with schematic displacement markers, illustrating ab initio electron–phonon couplings.
    First-principles origins of charge transport in molecular semiconductors.
    T. Jiang, J. Lee
    arXiv:2607.25089
  3. LiF hole-polaron density–displacement correlations in the crystal plane.
    A scalable translationally invariant variational theory of ab initio polarons.
    M. Baumgarten, H. Wu, T. Jiang, J. Lee
    arXiv:2605.05675
  4. PRX graphical abstract showing Monte Carlo sampling and tensor diagrams leading to a crystal lattice.
    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
    Phys. Rev. X 16, 031044 (2026)
  5. Low-density and high-density eight-atom hydrogen clusters.
    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)
  6. Puzzle-shaped map showing the subject categories of Humanity’s Last Exam.
    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. Single-crystal mobility (dots) and photoluminescence quantum yield (bars) of symmetric and asymmetric organic semiconductors.
    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. Graphical abstract of walking through Hilbert space with quantum computers.
    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. Publisher graphical abstract comparing cresomycin sulfur-replacement analogs, antibacterial activity, and ribosome binding.
    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. Publisher graphical abstract showing delocalized excitons in a disordered molecular aggregate.
    Excited state structure and decay rates for aggregates.
    Z. Shuai, Q. Sun, J. Ren, T. Jiang, W. Li
    Aggregate 6, e70013 (2025)
  5. Gaussian-MPS representation of an AFQMC Slater-determinant walker as a Givens-rotation circuit.
    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. FMO energy-transfer paths, thermal and static disorder, and a large-site matrix product state.
    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. Phaseless AFQMC workflow showing stochastic evolution, force bias, overlap and local energy.
    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. Machine learning screens one million Ir(III) complexes for red, green and blue emitters.
    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. Mater. 11, 2301093 (2023)
  2. Graphical abstract illustrating a unified exciton coherence length for molecular aggregates.
    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)
  3. Eclipsed and staggered molecular packing patterns in herringbone and pi-stacked aggregates.
    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. Mater. 11, 2202621 (2023)

2022

  1. TD-DMRG workflow connecting complex electronic systems, electron-vibration models, tensor networks and real-time dynamics.
    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. Graphical abstract comparing quenched J-aggregate emission and charge-transfer-enhanced H-aggregate emission.
    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. Azulene and a reservoir analogy showing vibrational energy flow enhanced by anharmonicity.
    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 pass through an orthogonalization unit to produce a spectrum.
    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. Tensor-network diagrams of matrix product states, operators, and mixed-canonical forms.
    Frequency domain density matrix renormalization group.
    T. Jiang, J. Ren, Z. Shuai
    Chem. J. Chin. Univ. 41, 2610 (2020)
  2. Bipartite graph of operator factors with highlighted edges and blue minimum-vertex-cover nodes.
    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. Coupled molecular vibrations, an optical spectrum, and a matrix product operator for frequency-domain DDMRG.
    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)