We are proud to announce that our BEIT research team has published a breakthrough paper in the Journal of Chemical Theory and Computation (JCTC) (Simultaneously Optimizing Symmetry Shifts and Tensor Factorizations for Cost-Efficient Fault-Tolerant Quantum Simulations of Electronic Hamiltonians), marking our most impactful scientific contribution to date. In this publication, we unveil a novel quantum simulation technique that combines symmetry shift optimization with tensor network factorization – a cutting-edge approach that slashes computational costs by up to 75%. This achievement showcases our team’s expertise and brings us a step closer to practical quantum-computing chemistry simulations.

Quantum Simulations Made 75% More Efficient

In plain language, our team found a way to make quantum simulations of molecules far more efficient. Quantum computers have the potential to accurately mimic complex chemical reactions, but they typically require huge computational resources, that is qubits and quantum T-gates, to handle large molecules. Our new method tackles this challenge by leveraging two advanced techniques in tandem: symmetry shift optimization and tensor network factorization. Simply put, symmetry shift optimization tweaks the simulation to exploit a molecule’s inherent symmetries, eliminating redundant calculations. Tensor network factorization breaks down the molecule’s complicated mathematical representation into smaller, interlocking pieces (like compressing a big puzzle into manageable chunks). By combining these approaches, we can use a much shorter quantum circuit to achieve the same result as before. In numbers, our method reduces the required quantum operations by about 25% compared to the latest best techniques and cuts the simulation’s computational cost by roughly 75% compared to the original double-factorization method of Burg et al.. This leap in efficiency can be significant for quantum chemistry.

Real-World Impact: From Catalysts to Biomolecules

Why does this breakthrough matter? Because it opens the door to simulating larger and more complex molecules that were previously impractical to model. For example, we tested our technique on FeMoCo, the iron–molybdenum cofactor in nitrogenase (the enzyme that turns nitrogen from air into ammonia). This metal cluster is exceptionally large and complex (FeMoco - Wikipedia), but with our optimization a future quantum computer could simulate FeMoCo’s chemistry with far fewer resources. That’s a big step toward understanding and improving catalysts for sustainable fertilizer production. We also showed it works for another hard case: the Schrock catalyst, a famous synthetic molecule used for laboratory olefin metathesis. Being able to handle such tough catalysts with our algorithm could speed up the design of cleaner industrial processes.

Biochemical molecules stand to benefit as well. We applied our technique to cytochrome P450, a large molecule, similar to Heme in blood, that plays a key role in drug metabolism in the human body. Thanks to the improved efficiency, simulations of biomolecules like cytochrome P450 become much more feasible. This can help researchers explore how drugs are processed and design better pharmaceuticals. In short, whether it’s industrial catalysts or vital biomolecules, our approach brings practical quantum simulations a step closer to reality, with exciting implications for chemistry, energy, and medicine.

Supported by EIC’s COMFTQUA Project – A Milestone for BEIT

This achievement was made possible by the support of the European Innovation Council (EIC) Accelerator program. Our research is part of the COMFTQUA project (“Enabling efficient computation on fault-tolerant quantum computers”), for which BEIT received an EIC Accelerator Grant (European Innovation Council: new group of deep tech start-ups to receive Accelerator investments with increase in women-led start-ups - European Commission). This peer-reviewed success validates our approach and highlights the impact of the COMFTQUA initiative – and we are grateful for the EIC’s support that helped turn this idea into reality.

Congratulations Emil and Konrad!

Finally, a huge congratulations and heartfelt thanks go to our colleagues Emil Zak and Konrad Deka for their exceptional work, dedication, and innovative thinking. Your achievement sets a new benchmark in BEIT’s history, and we are incredibly proud of your accomplishment!

We believe this breakthrough is paving the way for next-generation quantum simulations, and we’re excited to build on this foundation as we drive further quantum innovation.