Gaussian continuum basis functions for calculating high-harmonic generation spectra
In: ISSN: 0020-7608, 2016
Online
academicJournal
Zugriff:
International audience ; 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 calculationsfor 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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Gaussian continuum basis functions for calculating high-harmonic generation spectra
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Autor/in / Beteiligte Person: | Coccia, Emanuele ; Mussard, Bastien ; Labeye, Marie ; Caillat, Jérémie ; Taïeb, Richard ; Toulouse, Julien ; Luppi, Eleonora ; Laboratoire de chimie théorique (LCT) ; Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS) ; Institut des Sciences du Calcul et des Données (ISCD) ; Université Pierre et Marie Curie - Paris 6 (UPMC) ; Laboratoire de Chimie Physique - Matière et Rayonnement (LCPMR) ; Labex MiChem part of French state funds managed by the ANR within the Investissements d’Avenir programme ; contract grant number: ANR-11-IDEX-0004-02. |
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Zeitschrift: | ISSN: 0020-7608, 2016 |
Veröffentlichung: | HAL CCSD ; Wiley, 2016 |
Medientyp: | academicJournal |
ISSN: | 0020-7608 |
DOI: | 10.1002/qua.25146 |
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