@article{192,
  keywords = {optical properties, simulation, semiconducting},
  author = {Eleonora Luppi and Hannes Hübener and Matteo Bertocchi and Elena Degoli and Stefano Ossicini and Valérie Véniard},
  title = {Second-Harmonic Generation Spectroscopy from Time-dependent Density-Functional Theory},
  abstract = {We developed an ab initio formalism based on Time-Dependent Density-Functional Theory for the calculation of the second-order susceptibility Χ(2) (Luppi et al. J. Chem. Phys. 132, 241104(2010)). We apply this formalism to the calculation of second-harmonic generation spectra of hexagonal SiC polytypes, ZnGeP2 (ZGP) and GaP. Starting from the independent-particle approximation, we include manybody effects, such as quasiparticle via the scissors operator, crystal local fields and excitons. We consider two different types of kernels: the ALDA and the \textquotedblleftlong-range\textquotedblright kernel. We analyze the effects of the different electron-electron descriptions in the spectra, finding good agreement with experiments.},
  year = {2011},
  journal = {MRS Spring Meeting Proceedings},
  volume = {1370},
  url = {http://journals.cambridge.org/article_S1946427411007895},
  doi = {10.1557/opl.2011.789},
}