Exciton Dynamics of a Diketo-Pyrrolopyrrole Core for All Low-Lying Electronic Excited States Using Density Functional Theory-Based Methods.

Ab initio treatments of interexcited state internal conversion (IC) are more often than not missing from exciton dynamic descriptions, because of their inherent complexity. Here, we define "interexcited state IC" as a same-spin nonradiative transition between states