Journal
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Volume 116, Issue 14, Pages 1120-1131Publisher
WILEY
DOI: 10.1002/qua.25146
Keywords
Nonlinear optics; strong laser; electron dynamics; continuum states
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Funding
- Labex MiChem part of French state funds by the ANR within the Investissements d'Avenir programme [ANR-11-IDEX-0004-02]
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The computation of high-harmonic generation spectra by means of Gaussian basis sets in approaches propagating the time-dependent Schrodinger equation was explored. The efficiency of Gaussian functions specifically designed for the description of the continuum proposed by Kaufmann et al. (J Phys B 1989, 22, 2223) was investigated. The range of applicability of this approach was assessed by studying the hydrogen atom, that is, the simplest atom for which exact calculations on a grid could be performed. 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 was notably studied. The results showed that the latter significantly improved the description of the low-lying continuum states, and provided a satisfactory agreement with grid calculations for laser wavelengths (0)=800 and 1064 nm. The Kaufmann continuum functions, therefore, appeared as a promising way of constructing Gaussian basis sets for studying molecular electron dynamics in strong laser fields using time-dependent quantum-chemistry approaches. (c) 2016 Wiley Periodicals, Inc.
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