Prof. Xiao ZHENG (CV) | Personal page at Fudan | Group page at USTC

Department of Chemistry, Fudan University
2005 Songhu Rd., Shanghai 200438, China
Email: xzheng@fudan.edu.cn

Google Scholar | ResearchGate

Research Interests

• Fundamental theories for open quantum systems
• Accurate, efficient and universal methods for many-body open quantum systems
• Novel theoretical methods leveraging artificial intelligence and quantum computing technologies
  
• Electronic structure theories from an open systems perspective
• Large-scale quantum mechanical simulation of complex systems
• Applications to nanoelectronics, spintronics, thermoelectrics, optical spectroscopy, catalysis, spin sensing and control, strongly correlated systems

Selected Publications

1. J.C. Wang, Y. Wang, R.-X. Xu, G.H. Chen, and X. Zheng*, "A semilocal machine-learning correction to density functional approximations", J. Chem. Phys. 158, 154107 (2023)
2. D. Zhang, L. Zuo, L. Ye, Z.-H. Chen, Y. Wang, R.-X. Xu, X. Zheng*, and Y.J. Yan, "Hierarchical equations of motion approach for accurate characterization of spin excitations in quantum impurity systems", J. Chem. Phys. 158, 014106 (2023)
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. D. Zhang, X. Zheng*, and M. Di Ventra, "Local temperatures out of equilibrium", Phys. Rep. 830, 1-66 (2019)
6. L. Han, V. Chernyak, Y.-A. Yan, X. Zheng*, and Y. Yan, "Stochastic representation of non-Markovian fermionic quantum dissipation", Phys. Rev. Lett. 123, 050601 (2019)
7. L. Ye, X. Wang, D. Hou, R.-X. Xu, X. Zheng*, and Y. 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)
8. C. Li, X. Zheng*, A. J. Cohen, P. Mori-Sanchez, and W. Yang*, "Local scaling correction for reducing delocalization error in density functional approximations", Phys. Rev. Lett. 114, 053001 (2015)
9. X. Zheng, Y. Yan, and M. Di Ventra, "Kondo memory in driven strongly correlated quantum dots", Phys. Rev. Lett. 111, 086601 (2013)
10. Z. Li, N. Tong, X. Zheng*, D. Hou, J. Wei*, J. Hu, and Y. Yan*, "Hierarchical Liouville space approach for accurate and universal characterization of quantum impurity systems", Phys. Rev. Lett. 109, 266403 (2012)
11. X. Zheng, A. J. Cohen, P. Mori-Sanchez, X. Hu, and W. Yang*, "Improving band gap prediction in density functional theory from molecules to solids", Phys. Rev. Lett. 107, 026403 (2011)
12. J. Jin, X. Zheng, and Y. Yan*, "Exact dynamics of dissipative electronic systems and quantum transport: Hierarchical equations of motion approach", J. Chem. Phys. 128, 234703 (2008)
13. X. Zheng, F. Wang, C. Y. Yam, Y. Mo, and G. Chen*, "Time-dependent density-functional theory for open systems", Phys. Rev. B 75, 195127 (2007)
    
14. X. Zheng, G. Chen*, Z. Li, S. Deng, and N. Xu*, "Quantum mechanical investigation of field emission mechanism of a micrometer-long single-walled carbon nanotube", Phys. Rev. Lett. 92, 106803 (2004)
    
15. X. Zheng, L.H. Hu, X.J. Wang, and G. Chen*, "A generalized exchange-correlation functional: the Neural Networks approach", Chem. Phys. Lett. 390, 186-192 (2004)
    

Software Development

• HEOM-QUICK2

Opening Positions
 
Positions of postgraduates and postdocs are openning for who are interested in the theories and applications of quantum mechanics or quantum chemistry methods.