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A quantum chemistry study of the first singlet (S1) and triplet (T1) excitedstates of phenylsulfonyl-carbazole compounds, proposed as useful thermallyactivated delayed fluorescence (TADF) emitters for organic light emitting diode(OLED) applications, was performed with the quantum Equation-Of-MotionVariational Quantum Eigensolver (qEOM-VQE) and Variational Quantum Deflation(VQD) algorithms on quantum simulators and devices. These quantum simulationswere performed with double zeta quality basis sets on an active spacecomprising the highest occupied and lowest unoccupied molecular orbitals (HOMO,LUMO) of the TADF molecules. The differences in energy separations between S1and T1 ($\Delta E_{st}$) predicted by calculations on quantum simulators werefound to be in excellent agreement with experimental data. Differences of 16and 88 mHa with respect to exact energies were found for excited states byusing the qEOM-VQE and VQD algorithms, respectively, to perform simulations onquantum devices without error mitigation. By utilizing error mitigation bystate tomography to purify the quantum states and correct energy values, thelarge errors found for unmitigated results could be improved to differences of,at most, 3 mHa with respect to exact values. Consequently, excellent agreementcould be found between values of $\Delta E_{st}$ predicted by quantumsimulations and those found in experiments.

Applications of Quantum Computing for Investigations of Electronic Transitions in Phenylsulfonyl-carbazole TADF Emitters