OTI Lumionics Establishes New Computational Chemistry Benchmark, Outperforming Traditional Quantum Models

OTI Lumionics Speed Up Chart GNW

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The successful implementation of the specialized iQCC algorithm on a single NVIDIA Blackwell GPU establishes a new standard for practical, high-precision industrial material discovery

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TORONTO, March 16, 2026 (GLOBE NEWSWIRE) — OTI Lumionics, a leader in advanced quantum simulations and solutions for next-generation materials discovery, announces a significant breakthrough in computational chemistry. The company has successfully run its Iterative Qubit Coupled Cluster (iQCC) algorithm using NVIDIA accelerated computing, achieving a new benchmark for what’s possible with material design simulations. This innovation enables the simulation of complex molecular systems with higher efficiency, speed and accuracy than ever before.

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Today, high-precision simulations of complex molecular systems often require extensive use of supercomputing clusters to achieve desired results.

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“By successfully translating the iQCC code to NVIDIA accelerated computing platform, we have increased its universality to simulate complex systems that were previously inaccurately modeled by lower-level tools,” said Mehdi Jenab, Senior Research Scientist at OTI Lumiomics. “We computed a single ground state energy variationally of a greenhouse gas emission capturing catalyst that needs 112 qubits, surpassing DMRG in just over an hour on a single NVIDIA Blackwell gaming processing unit (GPU), a result that dramatically expands the application of iQCC. When you consider that a theoretical quantum computer would likely require 28 to 200 hours for a single ground state calculation, this realization proves our quantum-inspired approach is the most viable path for complex chemistry, making geometry optimization feasible.”

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OTI Lumionics achieved a 90x performance increase by migrating these workloads from traditional central processing unit (CPU)-intensive environments to a single GPU. This innovation reduced individual calculation steps from several days to just ~one hour on a single NVIDIA Blackwell GPU.

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“This work sets a defined benchmark for what a quantum computer at the 100 to 120-qubit scale must achieve to outperform a quantum-inspired algorithm,” said Scott Genin, VP of Materials Discovery at OTI Lumionics. “Achieving low computational times for high-end variational quantum algorithms on the Blackwell GPUs means we are making accurate material structure simulation a practical reality today. This opens up multiple different options from accurate structure determination of complex catalysts to generating high-accuracy data sets for AI in materials discovery.”

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With these advances, industries reliant on materials discovery, like consumer electronics, automotive and next-generation OLED display manufacturers, can accelerate while eliminating the bottlenecks of traditional supercomputing. By proving that quantum-inspired approaches deliver exceptional performance, OTI Lumionics is enabling faster, more accurate material design through algorithmic efficiency.

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For more information on this research, the technical paper is available on arXiv. To learn more about OTI Lumionics’s advanced materials and simulation work, please visit www.otilumionics.com.