Modeling ultrafast solvated electronic dynamics using time-dependent density functional theory and polarizable continuum model.

Academic Article

Abstract

  • A first-principles solvated electronic dynamics method is introduced. Solvent electronic degrees of freedom are coupled to the time-dependent electronic density of a solute molecule by means of the implicit reaction field method, and the entire electronic system is propagated in time. This real-time time-dependent approach, incorporating the polarizable continuum solvation model, is shown to be very effective in describing the dynamical solvation effect in the charge transfer process and yields a consistent absorption spectrum in comparison to the conventional linear response results in solution.
  • Authors

  • Liang, Wenkel
  • Chapman, Craig
  • Ding, Feizhi
  • Li, Xiaosong
  • Status

    Publication Date

  • March 1, 2012
  • Published In

    Digital Object Identifier (doi)

    Pubmed Id

  • 22277083
  • Start Page

  • 1884
  • End Page

  • 1890
  • Volume

  • 116
  • Issue

  • 8