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 Schr{\"o}dinger 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 calculationsfor laser wavelengths 0 = 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.
Cite
@article{arxiv.1602.07202,
title = {Gaussian continuum basis functions for calculating high-harmonic generation spectra},
author = {Emanuele Coccia and Bastien Mussard and Marie Labeye and Jérémie Caillat and Richard Taïeb and Julien Toulouse and Eleonora Luppi},
journal= {arXiv preprint arXiv:1602.07202},
year = {2016}
}