Strong-field Herman-Kluk propagator method for high-harmonic generation in molecules

arXiv:2608.13686v1 Announce Type: cross Abstract: We extend our recently developed semiclassical strong-field Herman-Kluk (SFHK) propagator method to calculate high-order harmonic generation (HHG) in diatomic molecules driven by few-cycle intense laser fields. On the example of applications to H2 and N2, we show that our method, based on a combination of the Herman-Kluk propagator and the strong-field approximation, can provide very accurate results for both HHG yield and phase, nearly identical to those from the exact numerical solutions of the time-dependent Schrodinger equation. To compare with experimental measurements, averaging over molecular orientations must be performed. Here we demonstrate a distinct and powerful advantage of the SFHK, as its Monte Carlo sampling for the integration over the alignment distribution can be efficiently combined with the integration over the initial momentum distributions of electron wave-packet right after the tunnel exit. Therefore, the total number of trajectories used for the alignment-averaged HHG spectrum does not increase much compared to that for a single fixed alignment. Similar to atomic targets, the main computational task in the SFHK is to solve the classical Hamiltonian equations for the active electron in the combined electron-target ion potential and electron-laser interaction. The motion of the center of each electron wave packet in the continuum, represented by a coherent state, is governed by an independent classical trajectory so that the computation can be parallelized very efficiently.

Abstract:We extend our recently developed semiclassical strong-field Herman-Kluk (SFHK) propagator method to calculate high-order harmonic generation (HHG) in diatomic molecules driven by few-cycle intense laser fields. On the example of applications to H2 and N2, we show that our method, based on a combination of the Herman-Kluk propagator and the strong-field approximation, can provide very accurate results for both HHG yield and phase, nearly identical to those from the exact numerical solutions of the time-dependent Schrodinger equation. To compare with experimental measurements, averaging over molecular orientations must be performed. Here we demonstrate a distinct and powerful advantage of the SFHK, as its Monte Carlo sampling for the integration over the alignment distribution can be efficiently combined with the integration over the initial momentum distributions of electron wave-packet right after the tunnel exit. Therefore, the total number of trajectories used for the alignment-averaged HHG spectrum does not increase much compared to that for a single fixed alignment. Similar to atomic targets, the main computational task in the SFHK is to solve the classical Hamiltonian equations for the active electron in the combined electron-target ion potential and electron-laser interaction. The motion of the center of each electron wave packet in the continuum, represented by a coherent state, is governed by an independent classical trajectory so that the computation can be parallelized very efficiently.

Atomic Physics (physics.atom-ph); Quantum Physics (quant-ph)

arXiv:2608.13686 [physics.atom-ph]

(or arXiv:2608.13686v1 [physics.atom-ph] for this version)

https://doi.org/10.48550/arXiv.2608.13686 Focus to learn more arXiv-issued DOI via DataCite (pending registration)

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Strong-field Herman-Kluk propagator method for high-harmonic generation in molecules

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