Weitang Li Group - Publications
2024
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Weitang Li*, Jiajun Ren, Hengrui Yang, Haobin Wang, and Zhigang Shuai,
Optimal Tree Tensor Network Operators for Tensor Network Simulations: Applications to Open Quantum Systems,
J. Chem. Phys.
2024,
161,
054116.
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Zirui Sheng, Tong Jiang, Weitang Li*, and Zhigang Shuai*,
TD-DMRG Study of Exciton Dynamics with both Thermal and Static Disorders for Fenna-Matthews-Olson Complex,
J. Chem. Theory Comput.
2024,
20,
6470-6484.
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Yufei Ge, Weitang Li, Jiajun Ren, and Zhigang Shuai*,
Roles of Nonlocal Electron-Phonon Coupling on the Electrical Conductivity and Seebeck Coefficient: A Time-Dependent DMRG Study,
Phys. Rev. B
2024,
110,
035201.
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Weitang Li*, Yufei Ge, Shixin Zhang, Yuqin Chen, and Shengyu Zhang,
Efficient and Robust Parameter Optimization of the Unitary Coupled-Cluster Ansatz,
J. Chem. Theory Comput.
2024,
20,
3683-3696.
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Jiace Sun, Lixue Cheng, and Weitang Li*,
Towards Chemical Accuracy with Shallow Quantum Circuits: A Clifford-based Hamiltonian Engineering Approach,
J. Chem. Theory Comput.
2024,
20,
695–707.
2023
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Hengrui Yang, Weitang Li, Jiajun Ren, and Zhigang Shuai*,
Time-Dependent Density Matrix Renormalization Group Method for Quantum Transport with Phonon Coupling in Molecular Junction,
J. Chem. Theory Comput.
2023,
19,
6070-6081.
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Weitang Li*, Jonathan Allcock, Lixue Cheng, Shi-Xin Zhang, Yu-Qin Chen, Jonathan P Mailoa, Zhigang Shuai, and Shengyu Zhang*,
TenCirChem: An Efficient Quantum Computational Chemistry Package for the NISQ Era,
J. Chem. Theory Comput.
2023,
19,
3966-3981.
[Selected in Quantum Computing for Chemistry]
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Weitang Li, Jiajun Ren, Sainan Huai, Tianqi Cai, Zhigang Shuai*, and Shengyu Zhang*,
Efficient Quantum Simulation of Electron-Phonon Systems by Variational Basis State Encoder,
Phys. Rev. Res.
2023,
2,
023046.
2022
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Yufei Ge, Weitang Li, Jiajun Ren, and Zhigang Shuai*,
Computational Method for Evaluating the Thermoelectric Power Factor for Organic Materials Modeled by the Holstein Model: A Time-Dependent Density Matrix Renormalization Group Formalism,
J. Chem. Theory Comput.
2022,
11,
6437-6446.
[Cover Article]
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Weitang Li, Zigeng Huang, Changsu Cao, Yifei Huang, Zhigang Shuai, Xiaoming Sun, Jinzhao Sun, Xiao Yuan, and Dingshun Lv*,
Toward Practical Quantum Embedding Simulation of Realistic Chemical Systems on Near-Term Quantum Computers,
Chem. Sci.
2022,
31,
8953-8962.
[Back Cover Article]
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Yuanheng Wang, Jiajun Ren, Weitang Li, and Zhigang Shuai*,
Hybrid Quantum-Classical Boson Sampling Algorithm for Molecular Vibrationally Resolved Electronic Spectroscopy with Duschinsky Rotation and Anharmonicity,
J. Phys. Chem. Lett.
2022,
28,
6391-6399.
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Weitang Li, Jiajun Ren, Hengrui Yang, and Zhigang Shuai*,
On the Fly Swapping Algorithm for Ordering of Degrees of Freedom in Density Matrix Renormalization Group,
J. Phys.: Condens. Mater.
2022,
34,
254003.
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Jiajun Ren*, Weitang Li, Tong Jiang, Yuanheng Wang, and Zhigang Shuai*,
Time-Dependent Density Matrix Renormalization Group Method for Quantum Dynamics in Complex Systems,
Wiley Interdiscip. Rev. Comput. Mol. Sci.
2022,
6,
e1614.
2021
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Jia-jun Ren, Yuan-heng Wang, Weitang Li, Tong Jiang, and Zhi-gang Shuai*,
Time-Dependent Density Matrix Renormalization Group Coupled with n-mode Representation Potentials for the Excited State Radiationless Decay Rate: Formalism and Application to Azulene,
Chin. J. Chem. Phys.
2021,
5,
565-582.
[Editors' Pick]
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Weitang Li, Jiajun Ren, and Zhigang Shuai*,
A General Charge Transport Picture for Organic Semiconductors with Nonlocal Electron-phonon Couplings,
Nat. Commun.
2021,
12,
4260.
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Weitang Li, Jiajun Ren, and Zhigang Shuai*,
Theory and Applications of Time-Dependent Density Matrix Renormalization Group,
Chem. J. Chin. Univ.
2021,
42,
2085-2102.
2020
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Jiajun Ren*, Weitang Li, Tong Jiang, and Zhigang Shuai,
A General Automatic Method for Optimal Construction of Matrix Product Operators using Bipartite Graph Theory,
J. Chem. Phys.
2020,
153,
084118.
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Zhigang Shuai*, Weitang Li, Jiajun Ren, Yuqian Jiang, and Hua Geng,
Applying Marcus Theory to Describe the Carrier Transports in Organic Semiconductors: Limitations and Beyond,
J. Chem. Phys.
2020,
153,
080902.
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Weitang Li, Jiajun Ren, and Zhigang Shuai*,
Finite-Temperature TD-DMRG for the Carrier Mobility of Organic Semiconductors,
J. Phys. Chem. Lett.
2020,
11,
4930−4936.
[Cover Article]
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Tong Jiang, Weitang Li, Jiajun Ren*, and Zhigang Shuai*,
Finite Temperature Dynamical Density Matrix Renormalization Group for Spectroscopy in Frequency Domain,
J. Phys. Chem. Lett.
2020,
11,
3761−3768.
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Weitang Li, Jiajun Ren*, and Zhigang Shuai,
Numerical Assessment for Accuracy and GPU Acceleration of TD-DMRG Time Evolution Schemes,
J. Chem. Phys.
2020,
152,
024127.
[JCP Editors' Choice 2019]
2019
2018
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Weitang Li, Hua Geng*, and Zhigang Shuai*,
Theoretical Insights into Molecular Blending on Charge Transport Properties in Organic Semiconductors Based on Quantum Nuclear Tunneling Model,
J. Photonics Energy
2018,
8,
032204.
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Yu-Jie Wang, Weitang Li, and Lei Jiao*,
A Convenient Method for the Direct Acquisition of Kinetic Rate Data for Catalytic Organic Reactions by Gas Uptake Measurements,
Asian. J. Org. Chem.
2018,
7,
570-578.
