Abstract:
The ultrafast dynamics of charge carriers in condensed matter systems plays an important role in charge transport, optoelectronics and solar energy conversion. Although ab initio calculation is widely applied to understand the electronic structure of different materials, it is challenging to track the quantum dynamics of charge carriers in solide materials in mult-dimensions including time and energy domains, as well as real and momentum spaces. Our research goal is develop ab initio simulation approach to achieve a state-of-the-art understanding of multi-dimensional carrier dynamics in solid materials. We have developed Hefei-NAMD code, which can be applied to study i) the excited electron or hole dynamics based on the single-particle picture in real space and momentum space; ii) Spin-orbital Coupling (SOC) induced spin dynamics; and iii) exciton dynamics using GW + real-time BSE. In this talk, I will simply review the theoretical framework of Hefei-NAMD and introduce its application to the exciton dynamics, polaron dynamcis and exciton-polaron dynamcis.
[1] Ab initio nonadiabatic molecular dynamics investigations on the excited carriers in condensed matter systems, Q. Zheng, W. Chu, C. Zhao, L. Zhang, H. Guo, Y. Wang, J. Xiang, and J. Zhao*, WIREs Computational Molecular Science , e1411, (2019). http://wires.onlinelibrary.wiley.com/doi/full/10.1002/wcms.1411
[2] Real-time GW-BSE investigations on spin-valley exciton dynamics in monolayer transition metal dichalcogenide, X. Jiang, Q. Zheng, Z. Lan, W. A. Saidi, X.Ren, and J. Zhao, Science Advances, 7, eabf3759, (2021). https://www.science.org/doi/10.1126/sciadv.abf3759
[3] Ultrafast charge transfer coupled to quantum proton motion at molecule/metal oxide interface, W. Chu, S. Tan, Q. Zheng, W. Fang, Y. Feng, O. V. Prezhdo, B. Wang, X. Li, and J. Zhao Science Advances, 8, eabo2675, (2022). https://www.science.org/doi/10.1126/sciadv.abo2675
[4] Spin-orbit coupling induced demagnetization in Ni: Ab Initio Nonadiabatic Molecular Dynamics Perspective, Z. Zheng, Q. Zheng, and J. Zhao, Physical Review B, 105, 085142, (2022). https://doi.org/10.1103/PhysRevB.105.085142
[5] Ab initio real-time quantum dynamics of charge carriers in momentum space, Z. Zheng, Y. Shi, O. V. Prezhdo, Q. Zheng, and J. Zhao, Nat. Comput. Sci., 3, 532 (2023). https://www.nature.com/articles/s43588-023-00456-9
Biography:
Jin Zhao is a Professor of Physics at the University of Science and Technology of China. Her research focuses on ab initio investigations of excited carrier dynamics in condensed matter systems. By combining many-body perturbation theory with molecular dynamics, she develops and applies the Hefei-nonadiabatic molecular dynamics (Hefei-NAMD) code to model coupled ultrafast charge, spin, and lattice interactions in quantum and condensed matter materials. Her honors include the National Science Fund for Distinguished Young Scholars (2021), the China Young Female Scientist Award (2023), election as a Fellow of the American Physical Society (APS fellow 2023), and the Xplorer Prize (2025).
Seminar Series by the NYU-ECNU Center for Computational Chemistry at NYU Shanghai
This event is open to the NYU Shanghai, NYU, ECNU community and the computational chemistry community.