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Pré-Publication, Document De Travail Année : 2016

Gaussian continuum basis functions for calculating high-harmonic generation spectra

Résumé

We explore the computation of high-harmonic generation spectra by means of Gaussian basis sets in approaches propagating the time-dependent Schrödinger equation. We investigate the efficiency of Gaussian functions specifically designed for the description of the continuum proposed by Kaufmann et al. [ J. Phys. B 22 , 2223 (1989) ]. We assess the range of applicability of this approach by studying the hydrogen atom , i. e. the simplest atom for which " exact " calculations on a grid can be performed. We notably study the effect of increasing the basis set cardinal number , the number of diffuse basis functions , and the number of Gaussian pseudo-continuum basis functions for various laser parameters. Our results show that the latter significantly improve the description of the low-lying continuum states , and provide a satisfactory agreement with grid calculations for laser wavelengths λ0 = 800 and 1064 nm. The Kaufmann continuum functions therefore appear as a promising way of constructing Gaussian basis sets for studying molecular electron dynamics in strong laser fields using time-dependent quantum-chemistry approaches .
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Dates et versions

hal-01277883 , version 1 (23-02-2016)
hal-01277883 , version 2 (15-06-2016)

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Emanuele Coccia, Bastien Mussard, Marie Labeye, Jérémie Caillat, Richard Taieb, et al.. Gaussian continuum basis functions for calculating high-harmonic generation spectra. 2016. ⟨hal-01277883v1⟩
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