Igor Group
Welcome to the research group of Prof. Igor Ying Zhang at Fudan University.
Igor Ying Zhang
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).
Recent Activities
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
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Research Group & Members — Meet our team
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Ongoing Projects — Current research topics
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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
- Zhang, I. Y.; Xu, X. A New-Generation Density Functional, Springer, 2014.
- 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
- Zhang, Y.; Xu, X.; Goddard, W. A. PNAS 2009, 106, 4963.
- Zhang, I. Y.; Xu, X.; Jung, Y.; Goddard, W. A. PNAS 2011, 108, 19896.
- Zhang, I. Y.; Rinke, P.; Perdew, J. P.; Scheffler, M. Phys. Rev. Lett. 2016, 117, 133002.
- Zhang, I. Y.; Xu, X. WIREs Comput. Mol. Sci. 2021, 11, e1490.
- Wang, Y.; Li, Y.; Chen, J.; Zhang, I. Y.; Xu, X. JACS Au 2021, 1, 543.
- Wang, Y.; Lin, Z.; Ouyang, R.; Jiang, B.; Zhang, I. Y.; Xu, X. JACS Au 2024, 4, 3205.
- Feng, R.; Zhang, I. Y.; Xu, X. Nat. Commun. 2025, 16, 235.
- Cai, S.; Weng, J.; Zhang, I. Y.; Zhu, Y. JACS Au 2025, 5, 4491.
Full list: Google Scholar | Scholarmate
© 2025 Zhang Research Group
Research Projects
1. DFT-Net: Specialized-Generalized DFT Foundation Model
Developing DFT-Net, an AI foundation model that intelligently constructs high-level density functionals.
Goal: Establish a new AI-DFT paradigm achieving chemical accuracy (~1 kcal/mol) with first-principles interpretability.
2. Precision Chemistry Databases
Leveraging the REST platform to generate high-fidelity datasets for complex chemical systems.
- 2.1 High-efficiency implementation of high-level wavefunction methods
- 2.2 Quasiparticle (BSE@GW) framework for IPs, EAs, and excited states
- 2.3 Natural language-driven intelligent computing platform & database agent
3. Physically Constrained High-Level Functional Descriptors
Designing novel descriptors incorporating unoccupied orbital and multi-configurational information (top rung of Jacob’s Ladder).
- Fifth-rung descriptors beyond PT2 (BGE2, osRPA)
- Multi-configurational descriptors from MC-PDFT (natural orbital entropy)
- QP-inspired descriptors from GW/BSE
4. Next-Generation Intelligent Electronic Structure Platform
Integrating Projects 1-3 into a unified ecosystem.
- Evolve REST into an intelligent electronic structure platform
- Cloud-based high-throughput computation
- Closed-loop “data → algorithm → theory” framework
Research Team
Senior Researchers
PhD & Master Students
Alumni
Previous team members who have moved on to new positions.
REST Downloads
About REST
REST (Rust-based Electronic Structure Theory) is the first electronic structure package built entirely in Rust.
Source code & docs: gitee.com/restgroup
Install
Conda Install
conda create -n rest python=3.11 -c conda-forge
conda activate rest
conda install rest -c restgroup -c mokit -c conda-forge
Ready Image
Current Version: v2026.01
| Item | Detail |
|---|---|
| Version | 2026.01 (3rd REST Workshop Edition) |
| Release Date | July 4, 2026 |
| Docker Image | rest_2026.01.tar.xz (~700 MB) — Download |
| Apptainer/Singularity Image | rest_2026.01.sif (~700 MB) — Download |
Historical Versions
v2025.01 (2nd REST Workshop Edition)
- Docker:
rest_2025.01.tar.gz(~1.6 GB) — Download - Apptainer/Singularity:
rest_2025.01.sif(~1.6 GB) — Download
Quick Install
Conda
conda create -n rest python=3.11 -c conda-forge
conda activate rest
conda install rest -c restgroup -c mokit -c conda-forge
Docker
wget -O rest_2026.01.tar.xz "https://rest-package-image.oss-cn-hangzhou.aliyuncs.com/docker/rest_workshop_remote_260702.tar.xz"
docker load < rest_2026.01.tar.xz
Apptainer/Singularity
wget -O rest_2026.01.sif "https://rest-package-image.oss-cn-hangzhou.aliyuncs.com/apptainer/rest_workshop_remote_260704.sif"
singularity exec rest_2026.01.sif rest --version
Citation
Li, Z.; Gao, T.; Wang, S.; et al. REST: Embracing the Rust Programming Language for Modern Electronic Structure Theory. Chin. J. Chem. Phys. 2025. DOI: 10.1063/1674-0068/cjcp2510156
张颖（Igor Ying Zhang）
2003年本科毕业于厦门大学，2010年和2011年分别于厦门大学化学系和瑞典皇家理工学院获得双博士学位。2012年依托德国马普学会Fritz-Haber研究所理论系开展博士后工作，并于2014年独立创建课题组任课题组长。2018年3月回国，就职复旦大学化学系，任教授。研究领域为理论与计算化学，在电子结构计算方法和程序的开发与应用方面做出系列原创性的工作。
近期活动
研究方向
开发高精度密度泛函理论方法及其软件，解决挑战性化学问题。
- 双杂化泛函（xDH & R-xDH）： XYG3 系列泛函的主要创始人，实现了主族化学精度，拓展至强关联体系。
- 交叉熵校正 MC-PDFT： 提出广义杂化多组态对密度泛函方法，以CASSCF计算成本达到CASPT2精度。
- 高性能软件： 主导开发 REST，首个基于 Rust 语言的电子结构软件包。
联系方式
地址： 上海市淞沪路2005号 复旦大学化学系
邮箱： igor_zhangying@fudan.edu.cn | ORCID： 0000-0002-8703-1912
代表性论文
- Zhang, I. Y.; Xu, X. A New-Generation Density Functional, Springer, 2014.
- 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
- Zhang, Y.; Xu, X.; Goddard, W. A. PNAS 2009, 106, 4963.
- Zhang, I. Y.; Xu, X.; Jung, Y.; Goddard, W. A. PNAS 2011, 108, 19896.
- Zhang, I. Y.; Rinke, P.; Perdew, J. P.; Scheffler, M. Phys. Rev. Lett. 2016, 117, 133002.
- Zhang, I. Y.; Xu, X. WIREs Comput. Mol. Sci. 2021, 11, e1490.
- Wang, Y.; Li, Y.; Chen, J.; Zhang, I. Y.; Xu, X. JACS Au 2021, 1, 543.
- Wang, Y.; Lin, Z.; Ouyang, R.; Jiang, B.; Zhang, I. Y.; Xu, X. JACS Au 2024, 4, 3205.
- Feng, R.; Zhang, I. Y.; Xu, X. Nat. Commun. 2025, 16, 235.
- Cai, S.; Weng, J.; Zhang, I. Y.; Zhu, Y. JACS Au 2025, 5, 4491.
完整列表： Google Scholar | Scholarmate
© 2025 张颖研究组
在研项目
1. DFT-Net：专用—通用 DFT 基础模型
开发 DFT-Net，一个用于智能构建高精度密度泛函的 AI 基础模型。
目标： 建立新的 AI-DFT 范式，在保持第一性原理可解释性的同时实现化学精度（~1 kcal/mol）。
2. 精准化学数据库构建
利用 REST 平台系统生成高保真数据集，解决复杂化学体系可靠数据稀缺的问题。
- 2.1 高效实现高水平波函数方法
- 2.2 准粒子（BSE@GW）方法计算电离能、电子亲和能和激发态
- 2.3 自然语言驱动的智能计算平台与数据库代理
3. 物理约束的高阶泛函描述符
设计包含 虚轨道 和 多组态 效应的新型描述符，瞄准 Jacob 阶梯顶端。
- PT2 以上的第五阶描述符（BGE2, osRPA）
- 基于 MC-PDFT 的多组态描述符（自然轨道熵）
- 受 GW/BSE 启发的准粒子描述符
4. 下一代智能电子结构平台
整合项目 1-3 为统一、易用的生态系统。
- 将 REST 升级为智能电子结构平台
- 云端高通量自动化计算
- 实现 “数据 → 算法 → 理论” 闭环
研究团队
研究员
博士与硕士研究生
往届成员
曾在课题组工作、现已毕业或离站的成员。
REST 下载
关于 REST
REST（Rust-based Electronic Structure Theory）是全球首个完全基于 Rust 语言的电子结构软件包。
源代码与文档： gitee.com/restgroup
安装
Conda 安装
conda create -n rest python=3.11 -c conda-forge
conda activate rest
conda install rest -c restgroup -c mokit -c conda-forge
可用镜像
当前版本：v2026.01
| 项目 | 详情 |
|---|---|
| 版本 | 2026.01（第三届 REST Workshop） |
| 发布日期 | 2026 年 7 月 4 日 |
| Docker 镜像 | rest_2026.01.tar.xz（约 700 MB）— 下载 |
| Apptainer/Singularity 镜像 | rest_2026.01.sif（约 700 MB）— 下载 |
历史版本
v2025.01（第二届 REST Workshop）
快速安装
Conda
conda create -n rest python=3.11 -c conda-forge
conda activate rest
conda install rest -c restgroup -c mokit -c conda-forge
Docker
wget -O rest_2026.01.tar.xz "https://rest-package-image.oss-cn-hangzhou.aliyuncs.com/docker/rest_workshop_remote_260702.tar.xz"
docker load < rest_2026.01.tar.xz
Apptainer/Singularity
wget -O rest_2026.01.sif "https://rest-package-image.oss-cn-hangzhou.aliyuncs.com/apptainer/rest_workshop_remote_260704.sif"
singularity exec rest_2026.01.sif rest --version
引用
Li, Z.; Gao, T.; Wang, S.; et al. REST: Embracing the Rust Programming Language for Modern Electronic Structure Theory. Chin. J. Chem. Phys. 2025. DOI: 10.1063/1674-0068/cjcp2510156