師資隊伍

物理化學
教授,博士生導師
igor_zhangying@fudan.edu.cn
江灣校區化學樓A3022室
021-31249138
高等級密度泛函方法開發
偶合簇波函數方法開發
電子結構計算程序高性能並行設計
分子與固體測試集構建與分析
機器深度學習在電子結構方法開發中的應用
基於Rust語言的高性能電子結構程序:Rust-based Electronic Structure Tool (REST)
《物理化學學報》青年編委(2019-至今)
《Chinese Journal of Chemical Physics》青年編委(2021-至今)
2021年,國家自然科學基金委傑出青年科學基金
2019年🚴♀️,教育部自然科學一等獎(密度泛函理論新進展🧓🏽,排名第二)
2018年,第八屆中國化學會唐敖慶理論化學青年獎
2017年⚠,國家海外高層次人才引進計劃
1999.9-2003.7 廈門大學沐鸣开户本科,獲得理學學士學位
2003.9-2006.9 廈門大學沐鸣开户碩士☆👩🏻🦲,獲得碩士學士學位
2006.9-2010.12 廈門大學沐鸣开户博士😀,獲得博士學士學位
2008.9-2011.6 瑞典皇家理工學院博士,獲得博士學士學位
2011.6-2012.5 瑞典皇家理工學院博士後
2012.5-2014.5 德國馬普學會弗裏茨-哈勃研究所博士後
2014.5-2018.2 德國馬普學會弗裏茨-哈勃研究所,課題組長
2018.2-2021.12 沐鸣开户青年研究員
2022-1-至今 沐鸣开户教授
量子化學原理及應用
Book: Igor Ying Zhang, and Xin Xu*, A new generation density functional towards chemical accuracy for chemistry of main group elements, Springer, 2014.
Z. Chen, T. Shen, Y. Wang, and I. Y. Zhang*, Accurate Description of Catalytic Selectivity: Challenges and Opportunities for the Development of Density Functional Approximations, CCS Chemistry, 3, 136-143 (2021).
I. Y. Zhang*, and Xin Xu*, Exploring the Limits of the XYG3-Type Doubly Hybrid Approximations for the Main-Group Chemistry: The xDH@B3LYP Model, J. Phys. Chem. Lett., 12, 2638-2644 (2021).
Y. Wang, Y. Li, J. Chen, I. Y. Zhang*, and Xin Xu*, Doubly Hybrid Functionals Close to Chemical Accuracy for Both Finite and Extended Systems: Implementation and Test of XYG3 and XYGJ-OS, JACS Au., 1, 543-549 (2021).
I. Y. Zhang*, and Xin Xu*, On the Top Rung of Jacob's Ladder of Density Functional Theory: Toward Resolving the Dilemma of SIE and NCE WIREs Computational Molecular Science, 11, e1490 (2021).
Y. Gao*, G. Yin*, I. Y. Zhang*, Y. Tong* et. al., Polyvinylpyrrolidone-Coordinated Single-Site Platinum Catalyst Exhibits High Activity for Hydrogen Evolution Reaction, Angwe. Chem. Int. Ed., 59, 15902-15907 (2020).
I. Y. Zhang, and Xin Xu*, Simultaneous Attenuation of Both Self-Interaction Error and Nondynamic Correlation Error in Density Functional Theory: A Spin-Pair Distinctive Adiabatic-Connection Approximation, J. Phys. Chem. Lett. 10, 2617-2623 (2019).
T. Shen, Z. Zhu, I. Y. Zhang*, and M. Scheffler, Massive-Parallel Implementation of the Resolution-of-Identity Coupled-Cluster Approaches in the Numeric Atom-Centered Orbital Framework for Molecular Systems, J. Chem. Theory Comput. 15, 4721-4734 (2019).
I. Y. Zhang*, P. Rinke, J. P. Perdew, and M. Scheffler, Towards efficient orbital-dependent density functionals for weak and strong correlation, Phys. Rew. Lett., 117, 133002 (2016).
I. Y. Zhang*, P. Rinke, and M. Scheffler, Wave-function inspired density functional applied to the H2/H2+ challenge, New J. Phys. 18, 073026 (2016).
A. Ihrig*, J. Wieferink, I. Y. Zhang*, M. Ropo, X. Ren, P. Rinke, M. Scheffler, and V. Blum*, Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory, New J. Phys., 17, 093020 (2015).
I. Y. Zhang*, X. Ren, P. Rinke, V. Blum, and M. Scheffler, Numeric Atom-Centered-Orbital Basis Sets with Valence-Correlation Consistency from H to Ar. New J. Phys. 15, 123033 (2013).
I. Y. Zhang, and X. Xu*, Long range corrected doubly hybrid density functional approximation to approach uniform accuracy for complex molecular systems, J. Phys. Chem. Lett. 4, 1669 (2013).
I. Y. Zhang, and X. Xu*, Gas-Phase Thermodynamics as a Validation of Computational Catalysis on Surfaces: A Case Study of Fischer–Tropsch Synthesis, ChemPhysChem 13, 1486. (2012, VIP).
I. Y. Zhang, X. Xu*, Y. Jung*, and W. A. Goddard III*, A fast doubly hybrid density functional method close to chemical accuracy: XYGJ-OS, Proc. Nat. Acad. Sci, USA, 108, 19896 (2011).
I. Y. Zhang, and Xin Xu*, Doubly hybrid density functional for accurate description of nonbond interactions, thermochemistry, and thermochemical kinetics, Int. Rev. Phys. Chem., 30(1)(2011)115-160 (2011, invited contribution).
I. Y. Zhang, J. Wu, and X. Xu*, Extending the reliability and applicability of B3LYP, Chem. Comm. 46, 3057 (2010, Feature article).
Y. Zhang, X. Xu*, and W. A. Goddard III*, Doubly Hybrid Density Functional for Accurate Descriptions of Nonbond Interactions, Thermochemistry, and Thermochemical Kinetics, Proc. Nat. Acad. Sci, USA, 106, 4963 (2009).
Y. Zhang, A. Wu, X. Xu, and Y. Yan, OPBE: A promising density functional for the calculation of nuclear shielding constants, Chem. Phys. Letters, 421, 383 (2006).