Use of Erfgau Potential for Simulations of Multielectron Dynamics in Intense Laser Pulses

Orimo, Yuki; Sato, Takeshi; Ishikawa, Kenichi L.

doi:10.1021/acs.jpca.3c06530

Cited by 2 publications

(1 citation statement)

References 27 publications

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“…In this same direction, Morassut et al have experimentally observed and theoretically corroborated an extended cutoff in the HHG from randomly aligned bromoform molecules due to a complex multiorbital contribution . Orimo et al propose the use of simple potentials as a smooth alternative to pure Coulomb potentials to simulate the dynamics of electrons within atoms and molecules driven by high-intensity laser pulses in much less computationally demanding way while keeping accuracy . They show a good performance of these potentials to describe harmonic generation.…”

Section: Strong Fieldsmentioning

confidence: 98%

Virtual Special Issue on Attosecond Chemistry

Martín,

Calegari,

Vozzi

et al. 2024

J. Phys. Chem. A

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Section: Strong Fieldsmentioning

confidence: 98%

Virtual Special Issue on Attosecond Chemistry

Martín,

Calegari,

Vozzi

et al. 2024

J. Phys. Chem. A

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Time evolution as an optimization problem: The hydrogen atom in strong laser fields in a basis of time-dependent Gaussian wave packets

Schrader,

Kristiansen,

Pedersen

et al. 2024

The Journal of Chemical Physics

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Recent advances in attosecond science have made it increasingly important to develop stable, reliable, and accurate algorithms and methods to model the time evolution of atoms and molecules in intense laser fields. A key process in attosecond science is high-harmonic generation, which is challenging to model with fixed Gaussian basis sets, as it produces high-energy electrons, with a resulting rapidly varying and highly oscillatory wave function that extends over dozens of ångström. Recently, Rothe’s method, where time evolution is rephrased as an optimization problem, has been applied to the one-dimensional Schrödinger equation. Here, we apply Rothe’s method to the hydrogen wave function and demonstrate that thawed, complex-valued Gaussian wave packets with time-dependent width, center, and momentum parameters are able to reproduce spectra obtained from essentially exact grid calculations for high-harmonic generation with only 50–181 Gaussians for field strengths up to 5 × 1014 W/cm2. This paves the way for the inclusion of continuum contributions into real-time, time-dependent electronic-structure theory with Gaussian basis sets for strong fields and eventually accurate simulations of the time evolution of molecules without the Born–Oppenheimer approximation.

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Use of Erfgau Potential for Simulations of Multielectron Dynamics in Intense Laser Pulses

Cited by 2 publications

References 27 publications

Virtual Special Issue on Attosecond Chemistry

Virtual Special Issue on Attosecond Chemistry

Time evolution as an optimization problem: The hydrogen atom in strong laser fields in a basis of time-dependent Gaussian wave packets

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