Prof. Xiao ZHENG (CV) | Group Webpage

Hefei National Laboratory for Physical Sciences at the Microscale
University of Science and Technology of China
Hefei, Anhui 230026, China
Tel: (86) 551-63600310
Email: xz58@ustc.edu.cn

ResearchID: C-2644-2009 | Google Scholar | ResearchGate

Full publication list

Research Interests

• Development of density functional theory for nanoscopic systems
• Development of time-dependent density functional theory for open electronic systems
• Development of fundamental quantum dissipation theory, and its numerical methods with various applications
  
• Large-scale quantum mechanical simulation of complex systems
• First-principles method for open systems, and its application to nanoelectronics, novel solar cells, and interfacial systems

Selected Publications

1. L. Ye, L. Yang, X. Zheng*, and S. Mukamel, "Enhancing circular dichroism signals with vector beams", Phys. Rev. Lett. 126, 123001 (2021)
2. 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)
3. H.-D. Zhang, L. Cui, H. Gong, R.-X. Xu, X. Zheng*, and Y. Yan, "Hierarchical equations of motion method based on Fano spectrum decomposition for low temperature environments", J. Chem. Phys. 152, 064107 (2020)
4. D. Zhang, X. Zheng*, and M. Di Ventra, "Local temperatures out of equilibrium", Phys. Rep. 830, 1-66 (2019)
5. 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)
6. X. Wang, L. Yang, L. Ye, X. Zheng*, and Y. 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)
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)
    

Software Development

• HEOM-QUICK

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.