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Igor Ying Zhang

Igor Ying Zhang
Professor at Fudan University · Deputy Director, RCCT

Prof. Igor Ying Zhang received his B.S. from Xiamen University (2003) and dual Ph.D. degrees from Xiamen University (2010) and KTH Royal Institute of Technology, Sweden (2011). He conducted postdoctoral research at the Fritz Haber Institute of the Max Planck Society (2012–2014), where he established his independent research group. In 2018, he joined Fudan University as a Professor of Chemistry. His research focuses on theoretical and computational chemistry, with original contributions to the development and application of electronic structure methods and software. He has authored 80+ papers and published the first monograph on doubly hybrid functionals (A New-Generation Density Functional, Springer).

📑 Grants: NSFC Distinguished Young Scholar, NSFC Major Program, Overseas High-Level Talent Program
🏆 Awards: CCS Tang Aoqing Youth Award in Theoretical Chemistry (2018), MOE Natural Science First Prize (2019)
📧 igor_zhangying@fudan.edu.cn

Recent Activities

May 2026 Workshop

3rd REST Program Workshop — First Announcement

The 3rd REST Program Workshop will be held on July 4–5, 2026 in Shanghai. The workshop will focus on surface/interface simulations, new method extensions, and hands-on training with the REST platform.

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

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

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