Identification of dyes for aggregate systems using DFT

Delocalization of Frenkel excitons occurs in dye aggregates and has applications in the study of quantum information. Maximizing exciton exchange energy (J) and exciton-exciton interaction energy (K) are of particular interest for dye aggregate systems. Experimental identification of candidate dyes is time and resource intensive, however, computational methods quickly can identify candidate dyes with desired properties for further investigation. We present a method for high-throughput screening of dyes using density functional theorem (DFT) and time-dependent density functional theorem (TD-DFT). Transition dipole moment (∆d) and static dipole difference (µ) are determined, which exciton exchange energy and exciton-exciton interaction energy depend upon. The effects of solvent can also be determined. This method was applied to modified Cy5 dye, and several interesting substituents were identified for further experiment.