Weitang Li Group - Publications

2025

Zirui Sheng#, Yufei Ge#, Jianpeng Chen, Weitang Li*, and Zhigang Shuai*, Quantum Computer Simulation of Molecules in Optical Cavity, Precis. Chem. 2025, 3, 326-336. [Cover Article]
Jingjing Li, Weitang Li, Xiaoxiao Xiao, Limin Liu, Zhendong Li, Jiajun Ren, and Weihai Fang*, Multiset Variational Quantum Dynamics Algorithm for Simulating Nonadiabatic Dynamics on Quantum Computers, J. Phys. Chem. Lett. 2025, 16, 3911-3919.
Wenjie Zhang, Weitang Li, and Zhigang Shuai*, Active Learning Force Field for the Thermal Transport Properties of Organometallic Complex Crystal, Phys. Chem. Chem. Phys. 2025, 27, 8295-8304.
Xiao Chen, Shanhao Deng, Wenjie Zhang, Pingan Yin, Weitang Li, and Zhigang Shuai*, First-Principles Prediction for Phosphorescence Spectra of Tetradentate Platinum(II) Complexes with Narrow Emission Width, J. Phys. Chem. A 2025, 129, 2493-2509.
Zirui Sheng, Weitang Li*, and Zhigang Shuai, 中等尺寸含噪量子时代的量子计算化学：TenCirChem软件包及其应用, Chin. Sci. Bull. (科学通报) 2025, accepted.
Zhigang Shuai*, Qi Sun, Jiajun Ren, Tong Jiang, and Weitang Li, Excited State Structure and Decay Rates for Aggregates, Aggregate 2025, 6, e70013. [Cover Article]
Shijie Pan, Jun Yan, Weitang Li, Zhigang Shuai, and Jun Zhu*, Too Persistent to Resist: Aromaticity in 16e Osmapentalene Radicals Survives Regardless of Redox, Chemistry 2025, 7, 22.

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.
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]
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.

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.
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.
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]
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.
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]