title: Modeling ultrafast solvated electronic dynamics using time-dependent density functional theory and polarizable continuum model.
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.affiliation: Department of Chemistry, University of Washington, Seattle, Washington 98195, USA.
authors.forename: Wenkel
authors.initials: W
authors.lastname: Liang
authors.forename: Craig T
authors.initials: CT
authors.lastname: Chapman
authors.forename: Feizhi
authors.initials: F
authors.lastname: Ding
authors.forename: Xiaosong
authors.initials: X
authors.lastname: Li