@article{KlinkuschKlamroth2013,
  author    = {Klinkusch, Stefan and Klamroth, Tillmann},
  title     = {Simulations of pump-probe exitations of electronic wave packets for a large qusi-rigid molecular system by means of an extension to the time-dependent configuration interaction singles method},
  series = {Journal of theoretical and computational chemistry},
  volume    = {12},
  journal   = {Journal of theoretical and computational chemistry},
  number    = {3},
  publisher = {World Scientific},
  address   = {Singapore},
  issn      = {0219-6336},
  doi       = {10.1142/S0219633613500053},
  pages     = {17},
  year      = {2013},
  abstract  = {In this paper, we report simulations of laser-driven many-electron dynamics by means of the time-dependent configuration interaction singles (TD-CIS) approach. Photoionization is included by a heuristic model within calculations employing standard Gaussian basis sets. Benzo[g]-N-methyl-quinolinium-7-hydroxylate (BMQ7H) serves as a test system to generate predefined wave packets, i.e. a superposition between the ground and fifth excited state, in a large molecule. For this molecule, these two states have a very similar geometry, which enables us to use the fixed nuclei approximation. Furthermore, this geometric stability would also prevent a dephasing of the electron wave packet due to nuclear dynamics in an experimental realization of our simulations. We also simulate the possible detection of such a wave packet by ultra short probe laser pulses, i.e. pump-probe spectra.},
  language  = {en}
}
@article{WhiteHeideSaalfranketal.2016,
  author    = {White, Alec F. and Heide, Chiara Josephine and Saalfrank, Peter and Head-Gordon, Martin and Luppi, Eleonora},
  title     = {Computation of high-harmonic generation spectra of the hydrogen molecule using time-dependent configuration-interaction},
  series = {Molecular physics},
  volume    = {114},
  journal   = {Molecular physics},
  publisher = {Springer},
  address   = {Abingdon},
  issn      = {0026-8976},
  doi       = {10.1080/00268976.2015.1119900},
  pages     = {947 -- 956},
  year      = {2016},
  abstract  = {Here we apply and expand the knowledge developed in the case of the H atom to describe high-harmonic generation (HHG) for the H-2 molecule by using time-dependent configuration interaction with single excitations. The implications of using a finite atomic orbital basis set and the impact of a heuristic lifetime model which addresses ionisation losses are discussed. We also examine the influence of the angular momentum of the basis on the computed HHG spectra. Moreover, we discuss the impact of adding diffuse functions and ghost atoms in different geometrical configurations around the molecule. The effects of these additional centres on the HHG spectra are correlated with the physical interpretation of this nonlinear optical phenomenon as given by the three-step model, relating the maximal radial extent of the electron as predicted by the model to the radial extent of the Gaussian basis sets. [GRAPHICS] .},
  language  = {en}
}