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Time evolution as an optimization problem: The hydrogen atom in strong laser fields in a basis of time-dependent
Simon Elias Schrader1, Håkon Emil Kristiansen1, Thomas Bondo Pedersen1
1Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, N-0315 Oslo, Norway.
The Journal of Chemical Physics
|July 22, 2024
Summary
Researchers developed a new method using Gaussian wave packets to accurately model high-harmonic generation in atoms. This advance aids in simulating molecular behavior in intense laser fields without the Born-Oppenheimer approximation.
Area of Science:
- Attosecond science
- Quantum mechanics
- Computational chemistry
Background:
- Modeling atomic and molecular behavior in intense laser fields is crucial for attosecond science.
- High-harmonic generation presents challenges for traditional modeling methods due to complex electron wave functions.
Purpose of the Study:
- To apply Rothe's method to model high-harmonic generation in hydrogen atoms.
- To assess the accuracy of thawed, complex-valued Gaussian wave packets for simulating attosecond phenomena.
Main Methods:
- Rothe's method was adapted to solve the time-dependent Schrödinger equation.
- Thawed, complex-valued Gaussian wave packets with dynamic parameters were employed.
- Simulations were performed for hydrogen atoms in intense laser fields up to 5 × 10^14 W/cm².
Main Results:
- The Gaussian wave packet method accurately reproduced spectra from exact grid calculations for high-harmonic generation.
- A small number of Gaussian basis functions (50-181) were sufficient for accurate modeling.
- The method demonstrated stability and reliability for strong field interactions.
Conclusions:
- Rothe's method with dynamic Gaussian wave packets offers an efficient and accurate approach for attosecond science.
- This method facilitates the inclusion of continuum electronic states in real-time simulations.
- It advances the potential for accurate molecular simulations beyond the Born-Oppenheimer approximation.
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