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Laser-induced electron dynamics including photoionization: A heuristic model within time-dependent configuration
Stefan Klinkusch1, Peter Saalfrank, Tillmann Klamroth
1Institut für Chemie, Universität Potsdam, Karl-Liebknecht-Str. 24-25, D-14476 Potsdam-Golm, Germany.
The Journal of Chemical Physics
|September 26, 2009
Summary
This study introduces an enhanced time-dependent configuration interaction singles (TD-CIS) method to simulate laser-driven electron dynamics, accurately modeling ionization losses for complex molecular systems.
Area of Science:
- Quantum Chemistry
- Computational Physics
- Laser-Matter Interactions
Background:
- Accurate simulation of many-electron dynamics under intense laser fields is crucial.
- Existing methods often struggle to account for ionization losses, particularly above-threshold ionization.
Purpose of the Study:
- To develop and apply a heuristic extension of the time-dependent configuration interaction singles (TD-CIS) method.
- To incorporate the effects of ionizing states with finite lifetimes into TD-CIS simulations.
- To investigate laser-driven dynamics in molecules and atoms, including ionization effects.
Main Methods:
- A heuristic extension of the time-dependent configuration interaction singles (TD-CIS) approach.
- Modeling ionizing states as nonstationary states with energy-dependent lifetimes.
- Application to LiCN (intramolecular charge transfer, wave packet dynamics) and H2 (dynamic polarizability).
Main Results:
- Simulations successfully incorporated ionization losses into TD-CIS.
- Demonstrated state-to-state transitions and wave packet dynamics in LiCN.
- Analyzed the impact of ionization on H2 dynamic polarizability.
Conclusions:
- The extended TD-CIS method provides a viable approach for simulating laser-driven many-electron dynamics with ionization.
- This method offers insights into charge transfer, wave packet evolution, and polarizability under intense laser fields.
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