On correlated electron-nuclear dynamics using time-dependent density functional theory.
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.
Maitra
Neepa T
NT
Department of Physics and Astronomy, Hunter College and City University of New York, New York, New York 10021, USA. nmaitra@hunter.cuny.edu