Igor Ying Zhang

Professor at Fudan University | Deputy Director, RCCT

Prof. Igor Ying Zhang holds dual PhDs from Xiamen University and KTH (Sweden), did postdoctoral research at the Fritz Haber Institute (MPG, Germany), and became an independent group leader. He has authored 80+ papers, published the first monograph on doubly hybrid functionals (A New-Generation Density Functional, Springer), and received the NSFC Distinguished Young Scholar Award and the CCS Youth Award in Theoretical Chemistry.

Research Focus

Developing high-accuracy density functional theory methods and software for challenging chemical problems.

• Doubly Hybrid Functionals (xDH & R-xDH): Principal founder of XYG3-type functionals achieving chemical accuracy for main-group and strongly correlated systems.
• Cross-Entropy Corrected MC-PDFT: A generalized hybrid multiconfiguration pair-density functional theory (HMC-PDFT) for strong correlation, delivering CASPT2-level accuracy at CASSCF cost.
• High-Performance Software: Led the development of REST, the first Rust-based electronic structure package.

Team & Projects

• Research Group & Members — Meet our team

• Ongoing Projects — Current research topics

  

• REST Electronic Structure Package — The world’s first Rust-based quantum chemistry platform. Download here | Source Code

  

Contact

Address: Department of Chemistry, Fudan University, 2005 Songhu Road, Shanghai
Email: igor_zhangying@fudan.edu.cn | ORCID: 0000-0002-8703-1912

Selected Publications

1. Zhang, I. Y.; Xu, X. A New-Generation Density Functional, Springer, 2014.
2. Li, Z.; Gao, T.; Wang, S.; …; Zhang, I. Y.; Xu, X. REST: Embracing Rust for Modern Electronic Structure Theory. Chin. J. Chem. Phys. 2025. doi
3. Zhang, Y.; Xu, X.; Goddard, W. A. PNAS 2009, 106, 4963.
4. Zhang, I. Y.; Xu, X.; Jung, Y.; Goddard, W. A. PNAS 2011, 108, 19896.
5. Zhang, I. Y.; Rinke, P.; Perdew, J. P.; Scheffler, M. Phys. Rev. Lett. 2016, 117, 133002.
6. Zhang, I. Y.; Xu, X. WIREs Comput. Mol. Sci. 2021, 11, e1490.
7. Wang, Y.; Li, Y.; Chen, J.; Zhang, I. Y.; Xu, X. JACS Au 2021, 1, 543.
8. Wang, Y.; Lin, Z.; Ouyang, R.; Jiang, B.; Zhang, I. Y.; Xu, X. JACS Au 2024, 4, 3205.
9. Feng, R.; Zhang, I. Y.; Xu, X. Nat. Commun. 2025, 16, 235.
10. Cai, S.; Weng, J.; Zhang, I. Y.; Zhu, Y. JACS Au 2025, 5, 4491.

Full list: Google Scholar | Scholarmate

© 2025 Zhang Research Group