Pushing boundaries in material design at the quantum-advantage level

11.03.2025

Discovering and designing advanced materials requires substantial computational resources, significant financial investments, and considerable energy consumption. Even today's most powerful supercomputers—operating at high-performance computing (HPC) centers and equipped with thousands of GPUs—often struggle with accurately simulating the complex quantum behaviors that underpin innovative material designs.

Quantum computing offers a promising alternative. By directly leveraging quantum mechanics, quantum computers can efficiently simulate complex quantum systems, surpassing the capabilities of classical computational methods. At Kipu Quantum, we have made significant progress demonstrating the practical potential of quantum algorithms.

Quantum simulation at the quantum-advantage level:
solving problems that are intractable with classical methods

In our recent research paper, "Digitized Counterdiabatic Quantum Critical Dynamics" (arXiv:2502.15100), we implemented digitized counterdiabatic (CD) quantum protocols on IBM's superconducting quantum hardware, scaling our experiments to 156 qubits— the largest and most complex quantum simulation performed to date on gate-based quantum processors. Our protocols specifically address and significantly reduce defect formation, a property arising during rapid quantum phase transitions. Compared to leading quantum annealing methods, our approach achieved up to a 48% reduction in defect formation.
Recent studies indicate that simulating even modest 3D quantum systems consisting of just a few hundred qubits is classically intractable, potentially requiring millions of years on conventional computers (read more here and here). Although previous analog quantum simulations successfully demonstrated quantum supremacy for certain specific systems, they were restricted by stringent hardware limitations, preventing broader applicability and flexibility in addressing complex, industry-relevant challenges. In contrast, our digital quantum simulation framework effectively addresses these limitations, providing a versatile and adaptable approach for solving significant problems, particularly in materials design. Given ongoing rapid advancements in quantum hardware, we anticipate practical demonstrations of quantum advantage in solving these classically intractable yet commercially and scientifically valuable challenges in the near future.

100 times faster compared to advanced matrix product state simulator

Moreover, our digital quantum simulations demonstrated substantial performance improvements over classical computational methods, achieving runtimes that are more than 100 times faster compared to classical Matrix Product State (MPS) approaches. In the figure depicted below we show the runtime comparison of quantum simulation from IBM quantum computer and MPS simulation of the quantum circuits using MIMIQ software from MPS-expert company QPerfect. Additionally, our digital quantum protocols uniquely enable precise simulation of non-stoquastic quantum dynamics—intricate quantum behaviors that are beyond the capabilities of current quantum annealers, including those that recently demonstrated quantum advantage. This distinctive capability significantly broadens the scope and applicability of our method, highlighting its versatility and potential impact on quantum materials discovery and design.

Looking Ahead

With the rapid advancements announced in commercial quantum hardware roadmaps—anticipating higher qubit counts, connectivity, and enhanced accuracies—we expect our digitized counterdiabatic quantum methods to increasingly demonstrate a consolidated quantum advantage in materials science. Our Kipu Quantum technologies not only overcome classical computational capabilities but also significantly accelerates quantum computing innovation, enabling more efficient, accurate, and reliable development of next-generation materials.

Understanding and controlling quantum critical dynamics—the behavior of quantum systems near phase transitions—is essential in many scientific and technological areas, including spintronics, energy conversion, and superconductivity. Improved control over defect formation will lead to significant advances in technologies impacting design of batteries, efficient solar cells, enhanced MRI magnets, and more robust power grids.