Gaussian continuum basis functions for calculating high-harmonic generation spectra

Abstract : 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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Submitted on : Wednesday, June 15, 2016 - 4:32:09 PM
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Emanuele Coccia, Bastien Mussard, Marie Labeye, Jérémie Caillat, Richard Taïeb, et al.. Gaussian continuum basis functions for calculating high-harmonic generation spectra. International Journal of Quantum Chemistry, Wiley, 2016, 116, pp.1120. ⟨10.1002/qua.25146⟩. ⟨hal-01277883v2⟩

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