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

نویسنده

  • Neepa T Maitra
چکیده

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.

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عنوان ژورنال:
  • The Journal of chemical physics

دوره 125 1  شماره 

صفحات  -

تاریخ انتشار 2006