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Cyclometalled Ir(III) compounds are the preferred choice as organic emittersin Organic Light Emitting Diodes. In practice, the presence of the transitionmetals surrounded by carefully designed ligands allows the fine tuning of theemission frequency as well as a good efficiency of the device. To support thedevelopment of new compounds the experimental measurements are generallycompared with ab-initio calculation of the absorption and emission spectra. Thestandard approach for these calculations is TDDFT with hybrid exchange andcorrelation functional like the B3LYP. Due to the size of these compounds theapplication of more complex quantum chemistry approaches can be challenging. Inthis work we used Many Body Perturbation Theory approaches (in particular theGW approximation with the Bethe-Salpeter equation) implemented in gaussianbasis sets, to calculate the quasiparticle properties and the adsorptionspectra of six cyclometalled Ir(III) complexes going behind TDDFT. In thepresented results we compared standard TDDFT simulation with BSE calculationsperformed on top on perturbative G 0 W 0 and accounting for eigenvalue selfconsistency. Moreover, in order to investigate in detail the effect of the DFTstarting point, we concentrate on Ir(ppy) 3 performing GW-BSE simulationsstarting from different DFT exchange and correlation potentials.

Ab Initio Many-Body Perturbation Theory Calculations of the Electronic and Optical Properties of Cyclometalated Ir(III) Complexes