| Applying Marcus theory to describe the carrier transports in organic semiconductors: Limitations and beyond Z Shuai, W Li, J Ren, Y Jiang, H Geng The Journal of Chemical Physics 153 (8), 2020 | 72 | 2020 |
| Numerical assessment for accuracy and GPU acceleration of TD-DMRG time evolution schemes W Li, J Ren, Z Shuai The Journal of Chemical Physics 152 (2), 2020 | 67 | 2020 |
| A general charge transport picture for organic semiconductors with nonlocal electron-phonon couplings W Li, J Ren, Z Shuai Nature communications 12 (1), 4260, 2021 | 64 | 2021 |
| Time‐dependent density matrix renormalization group method for quantum dynamics in complex systems J Ren, W Li, T Jiang, Y Wang, Z Shuai Wiley Interdisciplinary Reviews: Computational Molecular Science 12 (6), e1614, 2022 | 59 | 2022 |
| Toward practical quantum embedding simulation of realistic chemical systems on near-term quantum computers W Li, Z Huang, C Cao, Y Huang, Z Shuai, X Sun, J Sun, X Yuan, D Lv Chemical science 13 (31), 8953-8962, 2022 | 57 | 2022 |
| A general automatic method for optimal construction of matrix product operators using bipartite graph theory J Ren, W Li, T Jiang, Z Shuai The Journal of Chemical Physics 153 (8), 2020 | 45 | 2020 |
| Understanding carrier transport in organic semiconductors: computation of charge mobility considering quantum nuclear tunneling and delocalization effects Y Jiang, H Geng, W Li, Z Shuai Journal of chemical theory and computation 15 (3), 1477-1491, 2019 | 40 | 2019 |
| Finite-temperature TD-DMRG for the carrier mobility of organic semiconductors W Li, J Ren, Z Shuai The journal of physical chemistry letters 11 (13), 4930-4936, 2020 | 38 | 2020 |
| Finite temperature dynamical density matrix renormalization group for spectroscopy in frequency domain T Jiang, W Li, J Ren, Z Shuai The Journal of Physical Chemistry Letters 11 (10), 3761-3768, 2020 | 26 | 2020 |
| On the fly swapping algorithm for ordering of degrees of freedom in density matrix renormalization group W Li, J Ren, H Yang, Z Shuai Journal of Physics: Condensed Matter 34 (25), 254003, 2022 | 16 | 2022 |
| TenCirChem: An efficient quantum computational chemistry package for the NISQ era W Li, J Allcock, L Cheng, SX Zhang, YQ Chen, JP Mailoa, Z Shuai, ... Journal of Chemical Theory and Computation 19 (13), 3966-3981, 2023 | 12 | 2023 |
| Computational method for evaluating the thermoelectric power factor for organic materials modeled by the Holstein model: A time-dependent density matrix renormalization group … Y Ge, W Li, J Ren, Z Shuai Journal of chemical theory and computation 18 (11), 6437-6446, 2022 | 10 | 2022 |
| Time-dependent density matrix renormalization group coupled with n-mode representation potentials for the excited state radiationless decay rate: Formalism and … J Ren, Y Wang, W Li, T Jiang, Z Shuai Chinese Journal of Chemical Physics 34 (5), 565-582, 2021 | 10 | 2021 |
| Efficient quantum simulation of electron-phonon systems by variational basis state encoder W Li, J Ren, S Huai, T Cai, Z Shuai, S Zhang Physical Review Research 5 (2), 023046, 2023 | 9 | 2023 |
| Toward Chemical Accuracy with Shallow Quantum Circuits: A Clifford-Based Hamiltonian Engineering Approach J Sun, L Cheng, W Li Journal of Chemical Theory and Computation 20 (2), 695-707, 2024 | 7 | 2024 |
| Hybrid quantum-classical boson sampling algorithm for molecular vibrationally resolved electronic spectroscopy with Duschinsky rotation and anharmonicity Y Wang, J Ren, W Li, Z Shuai The Journal of Physical Chemistry Letters 13 (28), 6391-6399, 2022 | 6 | 2022 |
| Optimal tree tensor network operators for tensor network simulations: Applications to open quantum systems W Li, J Ren, H Yang, H Wang, Z Shuai The Journal of Chemical Physics 161 (5), 2024 | 4 | 2024 |
| Theoretical insights into molecular blending on charge transport properties in organic semiconductors based on quantum nuclear tunneling model W Li, Z Shuai, H Geng Journal of Photonics for Energy 8 (3), 032204-032204, 2018 | 4 | 2018 |
| Roles of nonlocal electron-phonon coupling on the electrical conductivity and Seebeck coefficient: A time-dependent DMRG study Y Ge, W Li, J Ren, Z Shuai Physical Review B 110 (3), 035201, 2024 | 3 | 2024 |
| Efficient and Robust Parameter Optimization of the Unitary Coupled-Cluster Ansatz W Li, Y Ge, SX Zhang, YQ Chen, S Zhang Journal of Chemical Theory and Computation 20 (9), 3683-3696, 2024 | 3 | 2024 |