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

Wenkel Liang; Craig T Chapman; Feizhi Ding; Xiaosong Li

doi:10.1021/jp2123899

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

J Phys Chem A. 2012 Mar 1;116(8):1884-90. doi: 10.1021/jp2123899. Epub 2012 Feb 21.

Authors

Wenkel Liang¹, Craig T Chapman, Feizhi Ding, Xiaosong Li

Affiliation

¹ Department of Chemistry, University of Washington, Seattle, Washington 98195, USA.

PMID: 22277083
DOI: 10.1021/jp2123899

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.