OTI Lumionics has unveiled a major advancement in quantum-inspired chemistry simulations, demonstrating that highly accurate quantum electronic structure calculations can now be performed on classical hardware. The breakthrough, described in the Journal of Chemical Theory and Computation, introduces a new method for optimizing deep Qubit Coupled Cluster (QCC) circuits, allowing simulations of real-world molecules at scales previously limited to future quantum computers.
While quantum hardware remains constrained by qubit quality and gate fidelity, OTI’s research presents a hybrid quantum-classical framework that efficiently optimizes quantum circuits with up to 80 algorithmic qubits and over a million entangling gates. The approach enables full simulation on modest classical infrastructure—reportedly 24 CPUs in under 24 hours—covering challenging molecular targets like Ir(F₂ppy)₃, a key emitter compound in OLED displays. The result demonstrates not only computational efficiency, but also high fidelity in predicting electronic states critical for materials design.
OTI’s work offers a scalable, practical solution for industrial materials discovery pipelines that need quantum precision today without waiting for fault-tolerant quantum computers. It specifically accelerates OLED R&D by simulating excited-state dynamics with greater accuracy than traditional ab initio methods. The paper’s authors include VP of Materials Discovery Scott Genin, alongside researchers Ilya G. Ryabinkin and Seyyed Mehdi Hosseini Jenab.
Read the official press release here and the full research paper via JCTC here and via arXiv here.
June 18, 2025
