个人简介
学习工作经历
1998.9-2002.8中国科学技术大学化学物理系本科，获得理学学士学位
2002.9-2006.12香港大学化学系研究生，获得哲学博士学位
2007.1-2009.11香港科技大学化学系博士后
2008.12-2009.11美国杜克大学化学系访问学者
2009.12-2010.11美国杜克大学化学系博士后
2010.12-2022.2中国科学技术大学 合肥微尺度物质科学国家研究中心&化学物理系，研究员
2022.3起复旦大学化学系教授
获奖情况
2015年中国化学会唐敖庆理论化学青年奖
研究领域
开放量子体系的理论与计算方法
强关联电子体系的理论与计算方法
面向人工智能和量子计算时代的新算法
表界面化学体系、纳米结构体系的第一性原理模拟
表面分子量子态的精准测量和调控
近期论文
查看导师新发文章
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Q. Zhuang, X. Wang, L. Ye, Y. J. Yan, X. Zheng. Origin of asymmetric splitting of Kondo peak in spin-polarized scanning tunneling spectroscopy: Insights from first-principles-based simulations. J. Phys. Chem. Lett. 13, 2094-2100 (2022).
J. Wang, D. Zhang, R.-X. Xu, C.-Y. Yam, G.H. Chen, X. Zheng. Improving density functional prediction of molecular thermochemical properties with a machine-learning-corrected generalized gradient approximation. J. Phys. Chem. A 126, 970-978 (2022).
L. Ye, L. Yang, X. Zheng, and S. Mukamel. Enhancing circular dichroism signals with vector beams. Phys. Rev. Lett. 126, 123001 (2021)
X. Li, L. Zhu, B. Li, J. Li, P. Gao, L. Yang, A. Zhao, Y. Luo, J. Hou, X. Zheng, B. Wang, J. Yang. Molecular molds for regularizing Kondo states at atom/metal interfaces. Nat. Commun. 11, 2566 (2020).
H.-D. Zhang, L. Cui, H. Gong, R.-X. Xu, X. Zheng, Y. J. Yan. Hierarchical equations of motion method based on Fano spectrum decomposition for low temperature environments. J. Chem. Phys. 152, 064107 (2020).
X. Yang, Z. He, X. Zheng. Unit cell consistency of maximally localized Wannier functions. Electron. Struct. 2, 014001 (2020).
L. Han, V. Chernyak, Y.-A. Yan, X. Zheng, Y. J. Yan. Stochastic representation of non-Markovian fermionic quantum dissipation. Phys. Rev. Lett. 123, 050601 (2019).
D. Zhang, X. Zheng, M. Di Ventra. Local temperatures out of equilibrium. Phys. Rep. 830, 1-66 (2019).
X. Wang, L. Yang, L. Ye, X. Zheng, Y. J. Yan. Precise control of local spin states in an adsorbed magnetic molecule with an STM tip: Theoretical insights from first-principles based simulation. J. Phys. Chem. Lett. 9, 2418−2425 (2018).
L. Ye, X. Wang, D. Hou, R.-X. Xu, X. Zheng, Y. J. Yan. HEOM-QUICK: A program for accurate, efficient, and universal characterization of strongly correlated quantum impurity systems. WIREs Comput. Mol. Sci. 6, 608-638 (2016).
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