On correlated electron-nuclear dynamics using time-dependent density functional theory

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We discuss possibilities and challenges for describing correlated electron and nuclear dynamics within a surface-hopping framework using time-dependent density functional theory (TDDFT) for the electron dynamics. We discuss the recent surface-hopping method proposed by Craig et al. [Phys. Rev. Lett. 95, 163001 (2005)] that is based on Kohn-Sham potential energy surfaces. Limitations of this approach arise due to the Kohn-Sham surfaces generally having different gradients than the true TDDFT-corrected ones. Two mechanisms of the linear response procedure cause this effect: we illustrate these with examples.

Original languageEnglish (US)
Article number014110
JournalJournal of Chemical Physics
Issue number1
Publication statusPublished - Jul 14 2006


All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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