ArticleJournal of the American Chemical Society2026
Large-Scale Quantum Computing Emulation for Accurate Triplet States of Ir(III) and Pt(II) Phosphorescent Emitters.
Article in Journal of the American Chemical Society, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
Predicting the phosphorescent emission gaps of heavy-metal complexes is crucial for organic light-emitting diode materials design, yet challenged by the highly entangled nature of their triplet states. Traditional projective single-reference methods like coupled cluster break down for these systems due to severe spin contamination, physically misidentifying the electronic character and yielding red-shifted gaps. The iQCC method executed on a classical computer emulates the fault-tolerant quantum simulation on the ∼200 logical qubit scale, to compute the energies of T1 and S0 for the phosphorescent complexes Ir(III) and Pt(II). iQCC achieves a mean absolute error of 0.05 eV and R2 of 0.94 relative to experiment, surpassing the approaches of DFT, TD-DFT, and coupled cluster. These results establish a high-accuracy performance target that molecular electronic-structure calculations on future fault-tolerant quantum computers should aim to exceed.
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