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turboTDDFT - A code for the simulation of molecular spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory.

Osman Baris MalciogluRalph GebauerDario RoccaStefano Baroni
Published in: Comput. Phys. Commun. (2011)
Keyphrases
  • perturbation theory
  • neural network
  • principal component analysis
  • higher order
  • source code