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Optimal Basis Set for Electron Dynamics in Strong Laser Fields: The case of Molecular Ion H 2 +

Abstract : A clear understanding of the mechanisms that control the electron dynamics in a strong laser field is still a challenge that requires interpretation by advanced theory. Development of accurate theoretical and computational methods, able to provide a precise treatment of the fundamental processes generated in the strong field regime, is therefore crucial. A central aspect is the choice of the basis for the wave function expansion. Accuracy in describing multiphoton processes is strictly related to the intrinsic properties of the basis, such as numerical convergence, computational cost, and representation of the continuum. By explicitly solving the 1D and 3D time-dependent Schrödinger equation for H2+ in the presence of an intense electric field, we explore the numerical performance of using a real-space grid, a B-spline basis, and a Gaussian basis (improved by optimal Gaussian functions for the continuum). We analyze the performance of the three bases for high-harmonic generation and above-threshold ionization for H2+. In particular, for high-harmonic generation, the capability of the basis to reproduce the two-center interference and the hyper-Raman phenomena is investigated.
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https://hal.archives-ouvertes.fr/hal-03323238
Contributor : Valérie Véniard Connect in order to contact the contributor
Submitted on : Friday, August 20, 2021 - 4:03:09 PM
Last modification on : Saturday, December 4, 2021 - 3:58:41 AM
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Felipe Zapata, Marie Labeye, Emanuele Coccia, Valérie Véniard, Julien Toulouse, et al.. Optimal Basis Set for Electron Dynamics in Strong Laser Fields: The case of Molecular Ion H 2 +. Journal of Chemical Theory and Computation, American Chemical Society, 2018, 14 (11), pp.5846-5858. ⟨10.1021/acs.jctc.8b00656⟩. ⟨hal-03323238⟩

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