The following seminar was held
Date and Time: August 6, 2025 (wed) 17:30-18:30
Venue: 502, Building 8, Faculty of Engineerinig, The University of Tokyo
Speaker: Associate Researcher Yang Li (School of Physics and Astronomy, Shanghai Jiao Tong University, China)
Title: Time-Dependent Hole States in MCTDHF: Theory and Applications in Attosecond Photoionization
We present a rigorous time-domain generalization of the extended Koopmans’ theorem (TD-EKT) within the multiconfigurational time-dependent Hartree-Fock (MCTDHF) framework, enabling a consistent definition of time-dependent hole states (TDHS) in ultrafast photoionization dynamics [1]. This formalism provides a powerful tool for resolving ion-state-specific observables by constructing reduced density matrices and time-dependent Dyson orbitals directly from ab initio simulations. We implement TDHS-based projection and flux (t-SURFF) schemes to extract channel-resolved photoelectron momentum distributions and reduced ion density matrices. Applications to prototypical systems, including the hydrogen anion and H₂ molecule, demonstrate the theory’s ability to capture coherent hole dynamics and entanglement beyond the perturbative regime. Furthermore, we report a full-dimensional TDHS-MCTDHF simulation of water ionization by attosecond pulses, benchmarking cross sections against experiment and revealing laser-driven coherence control between ionic states [2]. This approach opens new possibilities for ab initio analysis of multichannel dynamics in complex polyatomic molecules under attosecond laser fields.
References:
[1] Z.-H. Zhang, Y. Li, H. Pathak, T. Sato, K. L. Ishikawa, and F. He, Time-dependent Hole States in Multiconfigurational Time-Dependent Hartree-Fock Approaches: A Time-Domain Generalization of Extended Koopmans’ Theorem, arXiv:2505.11290 (2025).
[2] Z.-H. Zhang, Y. Li, H. Pathak, T. Sato, K. L. Ishikawa, and F. He, Time-dependent Hole States in Multiconfigurational Time-Dependent Hartree-Fock Approaches: Applications in Photoionization of Water Molecule, arXiv:2505.11319 (2025).
Language: English
Host Professor: Kenichi ISHIKAWA
Contact: sec-utripl@utripl.u-tokyo.ac.jp
Note: This seminar is open to the public. Participants are kindly requested to provide their name, affiliation, and email address upon registration.