电话：010-8264 8609

邮箱：cuizhang@iphy.ac.cn

简介:
2007-2011 加州大学戴维斯分校，博士 
2012    加州大学戴维斯分校，博士后
2013-2015 普林斯顿大学，博士后
2015-2018 北京应用物理与计算数学研究所
2018-至今 中国科学院物理研究所

主要研究方向:
复杂条件下材料物性及应用的计算模拟研究，通过发展和应用第一性原理和经验势等精确、高效的计算模拟方法，与实验研究紧密结合，探索和预测物质的多尺度结构动力学和光电反应机制。

过去的主要工作及获得的成果:
1. 水的氢键结构以及红外谱征
2. 离子溶液的精确电子结构
3. 受限条件下水介电性质的纳米效应
4. 高压氢的结构及拉曼光谱特征
5. 锕系材料腐蚀的微观机制

代表性论文及专利:

Xiaohan Zhang, Chunyi Zhang, Cui Zhang, Ping Zhang and Wei Kang,''Finite-temperature Phonon Dispersion and Vibrational Dynamics of BaTiO₃ from First-principles Molecular Dynamics", Phys. Rev. B 2022, 105, 014304.

Peiwei You, Chao Lian, Daqiang Chen, Jiyu Xu, Cui Zhang, Sheng Meng and Enge Wang,"Nonadiabatic Dynamics of Photocatalytic Water Splitting on A Polymeric Semiconductor", Nano Lett. 2021, 21, 6449−6455.

Peiwei You, Jiyu Xu, Cui Zhang and Sheng Meng, "Water on Surfaces from First-principles Molecular Dynamics", Chin. Phys. B . 2020, 29, 116804.

Peiwei You, Jiyu Xu, Chao Lian, Cui Zhang, Xin-Zheng Li, En-Ge Wang and Sheng Meng, "Quantum Dynamics Simulations: Combining Path Integral Nuclear Dynamics and Real-time TDDFT", Electron. Struct. 2019, 1, 044005.

Chunyi Zhang, Cui Zhang, Mohan Chen, Wei Kang, Zhuowei Gu, Jianheng Zhao, Cangli Liu, Chengwei Sun, Ping Zhang, “Finite-temperature Infrared and Raman Spectra of High-pressure Hydrogen from First-principles Molecular Dynamics”, Phys. Rev. B 2018, 98, 144301

Cui Zhang, Yu Yang and Ping Zhang, “Thermodynamics Study of Dehydriding Reaction on PuO₂ (110) Surface from First Principles”, J. Phys. Chem. C 2018, 122, 7790-7794.

Cui Zhang, Daniel Dabbs, Li-Min Liu, Ilhan Aksay, Roberto Car and Annabella Selloni, “Combined Effects of Functional Groups, Lattice Defects, and Edges in the Infrared Spectra of Graphene Oxide”, J. Phys. Chem. C 2015, 119, 18167-18176

Cui Zhang, Francois Gygi and Giulia Galli, “Strongly Anisotropic Dielectric Relaxation of Water at the Nanoscale”, J. Phys. Chem. Lett. 2013, 4, 2477-2481.

Cui Zhang, Tuan Anh Pham, Francois Gygi and Giulia Galli,“Communication: Electronic Structure of the Solvated Chloride Anion from First Principles Molecular Dynamics”, J. Chem. Phys. 2013, 138, 181102.

Cui Zhang, Davide Donadio, Francois Gygi and Giulia Galli,“First Principles Simulations of the Infrared Spectrum of Liquid Water Using Hybrid Density Functionals”, J. Chem. Theory Comput. 2011, 7, 1443-1449.

Cui Zhang, Davide Donadio and Giulia Galli,“First-Principle Analysis of the IR Stretching Band of Liquid Water”, J. Phys. Chem. Lett. 2010, 1, 1398-1402.

目前的研究课题及展望:

1. 量子材料表/界面结构动力学及光电反应机制
2. 极端条件下的物性特征及相变特性

承担课题：国家自然科学基金面上项目、科技部国家重点研发计划