Multidimensional quantum dynamics with explicitly correlated Gaussian wave packets using Rothe’s method
Demonstrating that multidimensional explicitly correlated Gaussian wave packets can be used to capture complicated quantum dynamics, a new paper by Schrader, Pedersen, and Kvaal brings us a significant step closer to the long-standing goal of reliable simulations of intense-laser-induced molecular dynamics on the attosecond time scale without invoking the Born-Oppenheimer approximation.
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From left: Simon Elias Schrader (photo: private), Thomas Bondo Pedersen (photo: Camilla Kottum Elmar, CAS) and Simen Kvaal (photo: Camilla Kottum Elmar, CAS).
By
Simon Elias Schrader,
Thomas Bondo Pedersen,
Simen Kvaal.
Published Jan. 8, 2025
In a new paper by Simon Elias Schrader, Thomas Bondo Pedersen, and Simen Kvaal published in the Journal of Chemical Physics, it is shown that complicated multidimensional quantum dynamics can be accurately described using explicitly correlated Gaussian wave packets. Using Rothe’s method to propagate the linear and nonlinear wave-function parameters in a numerically stable manner, the key finding of the paper is that surprisingly few fully thawed Gaussians suffice to reproduce highly accurate spectra obtained from grid-based simulations.
Date of puplication: 8th January 2025.
Paper: https://pubs.aip.org/aip/jcp/article/162/2/024109/3329590/Multidimensional-quantum-dynamics-with-explicitly
https://doi.org/10.48550/arXiv.2411.05459
Tags:
Hylleraas Centre,
Quantum dynamics,
attosecond quantum dynamics,
non-Born-Oppenheimer,
Gaussians
Published Jan. 8, 2025 1:40 PM
- Last modified Feb. 13, 2025 1:45 PM