TDDFT versus <i>GW</i>/BSE Methods for Prediction of Light Absorption and Emission in a TADF Emitter
Debapriya Chaudhuri, Charles H. Patterson
Abstract
@HF/BSE suffers from triplet instability for LE states but not CT states relevant for TADF. Shifts in HOMO and LUMO levels on adding a conductor-like polarizable continuum model dielectric background are used to estimate changes in excitation energies on going from the gas phase to a solvated molecule.
Topics & Concepts
Intersystem crossingTime-dependent density functional theoryExcited stateSinglet stateGround stateOLEDDensity functional theoryTriplet stateChemistryExcitonAtomic physicsMolecular physicsPhysicsComputational chemistryCondensed matter physicsLayer (electronics)Organic chemistryOrganic Light-Emitting Diodes ResearchOrganic Electronics and PhotovoltaicsPhotochemistry and Electron Transfer Studies