Theoretical & Computational Chemistry

Portrait of Zirui Sheng

Zirui
Sheng

Ph.D. candidate in Physics, The Chinese University of Hong Kong, Shenzhen, School of Science and Engineering.
B.S. from Chongqing University, Hongshen Honors School, Mathematics and Physics Experimental Class.

Office
CUHKSZ, Teaching C 412a
Supervisor
Prof. Zhigang Shuai
Email
ziruisheng@link.cuhk.edu.cn

Research Interests

Areas of Focus

01

Tensor Networks & Quantum Algorithms

Development and application of tensor network methods and quantum computing algorithms for many-body quantum systems.

02

Open Quantum System Dynamics

Investigating transport processes under quantum many-body interactions, with emphasis on charge and energy transfer in complex molecular systems.

03

2D Materials First-Principles Calculations

First-principles calculations of two-dimensional materials, exploring their electronic, optical, and transport properties.

Selected Works

Publications

2026

Quantum-Classical Hybrid Computation of Electron Transfer in a Cryptochrome Protein via VQE-PDFT and Multiscale Modeling

Yibo Chen, Zirui Sheng, Weitang Li, Yong Zhang, Xun Xu, Jun-Han Huang, Yuxiang Li

Chemical Science, 2026

Link PDF
2025

Quantum Computer Simulation of Molecules in Optical Cavity

Zirui Sheng, Yufei Ge, Jianpeng Chen, Weitang Li, Zhigang Shuai

Precision Chemistry, 3(6), 326–336, 2025

Link PDF

Hierarchical Equations of Motion in Matrix Product States: Formalism and Applications for Charge Transport

Hengrui Yang, Zirui Sheng, Liqi Zhou, Zhigang Shuai

Journal of Chemical Theory and Computation, 21(20), 10108–10119, 2025

Link PDF

Measurement-Efficient ADAPT-VQE with the SOAP Parameter Optimizer

Xinyan Jiang, Zirui Sheng, Cunxi Gong, Weitang Li, Zhigang Shuai

The Journal of Chemical Physics, 163(22), 2025

Link PDF
2024

TD-DMRG Study of Exciton Dynamics with Both Thermal and Static Disorders for Fenna-Matthews-Olson Complex

Zirui Sheng, Tong Jiang, Weitang Li, Zhigang Shuai

Journal of Chemical Theory and Computation, 20(15), 6470–6484, 2024

Link PDF

Get in Touch

Let's
Collaborate

I am always open to discussions on potential collaborations. Feel free to reach out through any of the channels below.

Email
ziruisheng@link.cuhk.edu.cn
Google Scholar
Scholar Profile
GitHub
GitHub Profile
Research Group
Shuai Group
Weitang Li's Group
© 2026 Zirui Sheng · https://ziruisheng.github.io/