Mainz 2026 – wissenschaftliches Programm
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K: Fachverband Kurzzeit- und angewandte Laserphysik
K 4: Poster (joint session K/Q)
K 4.10: Poster
Dienstag, 3. März 2026, 17:00–19:00, Philo 1. OG
Open-shell electron dynamics with restricted open-shell configuration interaction singles — •ka hei lee1,2, pascal krause1, and annika bande1,2 — 1Inorganic Chemistry Institute, Leibniz University Hannover, Germany — 2Theory of Electron Dynamics and Spectroscopy, Helmholtz-Zentrum Berlin, Germany
The description of correlated, ultrafast electron dynamics in polyatomic many-electron molecules is a challenging task. The time-dependent configuration interaction (TDCI) method has shown to correctly describe the light-induced excitation processes on the natural time scale of the electrons. By employing atom-centered basissets formed spin orbitals, monitoring the evolution of the electronic wave packet in TDCI framework becomes possible and analysis tools of the electron-hole-pair formation are available. [1, 2]
The study of dynamics of open-shell systems states an even bigger challenge as it requires a multi-configurational character for the spin-adapted wavefunction. In this poster, I present how the time-dependent restricted open-shell configuration interaction singles (TD-ROCIS) methods can be employed to monitor light-driven electron dynamics calculations for open-shell systems.
[1] F. Langkabel, P. A. Albrecht, A. Bande, P. Krause, Chem. Phys., 557, 111502 (2022)
[2] F. Langkabel, P. Krause, A. Bande, WIREs Comput Mol Sci., 14, e1696 (2024)
Keywords: electronic structure theory; computational quantum chemistry; configuration interaction; open-shell system; electron dynamics