• Theoretical methods for open quantum systems

• Theoretical methods for strongly correlated electronic systems

• Novel numerical algorithms in the era of artificial intelligence and quantum computing

• First-principles simulation of surface and interfacial chemical systems and nanostructures

• Precise measurement and control of quantum states in molecules on surfaces

Editorial board member of New Journal of Physics

2015, Chinese Chemical Society Tang Ao-Qing Young Investigator Award in Theoretical Chemistry

• 1998.9-2002.8BSc, Department of Chemical Physics, University of Science and Technology of China

• 2002.9-2006.12PhD, Department of Chemistry, The University of Hong Kong

• 2007.1-2009.11Postdoc, Department of Chemistry, Hong Kong University of Science and Technology

• 2008.12-2009.11Visiting Scholar, Department of Chemistry, Duke University

• 2009.12-2010.11Postdoc, Department of Chemistry, Duke University

• 2010.12-2022.2Professor, Hefei National Research Center for Physical Sciences at the Microscale & Department of Chemical Physics, University of Science and Technology of China

• 2022.3-Professor, Department of Chemistry, Fudan University

1. 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).  

2. 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).

3. L. Ye, L. Yang, X. Zheng, and S. Mukamel. Enhancing circular dichroism signals with vector beams. Phys. Rev. Lett. 126, 123001 (2021)  

4. 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).  

5. 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).

6. X. Yang, Z. He, X. Zheng. Unit cell consistency of maximally localized Wannier functions. Electron. Struct. 2, 014001 (2020).  

7. 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).  

8. D. Zhang, X. Zheng, M. Di Ventra. Local temperatures out of equilibrium. Phys. Rep. 830, 1-66 (2019).

9. 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).

10. 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).