Modern industry runs on advanced materials, but the pace of discovering them hasn’t kept up with the speed of global demand. Whether it’s high-performance polymers, ultra-efficient batteries, or sustainable construction materials, designing new substances has long relied on trial-and-error, expensive lab experiments, and classical simulations that fall short.
Quantum computing offers a radical alternative. By simulating molecular and material behavior at the quantum level, researchers can predict properties, reactions, and performance before materials are even made. This means less guesswork, faster results, and entirely new classes of materials tailored for real-world applications.
Case: New material discovery with quantum simulation
Every molecule, every material, and every chemical reaction is governed by quantum physics. That’s what makes materials science such a natural fit for quantum simulation.
Today’s classical computers struggle to accurately simulate the behavior of even small molecules due to the exponential complexity of quantum interactions. But quantum computers can represent these interactions natively, allowing them to model the electronic structure of molecules and solids with far greater fidelity.
This opens up powerful new capabilities, including:
- Predicting the performance of novel materials before they’re synthesized
- Exploring new classes of materials such as superconductors and quantum dots
- Modeling phase transitions, stability, and reactivity under various conditions
- Designing tailored materials for specific functions in electronics, batteries, or coatings
Quantum simulation dramatically accelerates the development of high-impact materials, especially those required to meet the world’s energy, climate, and industrial innovation goals.
Business value
- Accelerated innovation cycles: Quantum simulation reduces the need for lengthy experimental trials, speeding up the R&D process from years to months.
- Lower R&D costs: By simulating molecular behavior before lab testing, companies can cut down on material waste, lab time, and costly trial runs.
- Competitive advantage: Discovering proprietary materials gives companies a strategic edge in high-value markets like aerospace, electronics, and biotech.
- Sustainability breakthroughs: Quantum tools help design lighter, stronger, and more energy-efficient materials, supporting the transition to greener technologies.
Technology readiness
Quantum simulation is already demonstrating early promise in academic and industrial research settings. While today’s quantum hardware is still limited in scale, hybrid quantum-classical workflows are actively being tested in pilot projects.
Notably, quantum computers have achieved demonstrated quantum advantage in simulating small molecules, a key milestone toward more complex material systems. These hybrid approaches integrate quantum insights with classical HPC systems to unlock useful simulations even before fault-tolerant quantum computing arrives.
Over the next five to ten years, the ability to model increasingly complex materials will grow alongside advances in qubit fidelity, error correction, and software optimisation.
Leading players and experiments
BASF, Dow, Merck are collaborating with quantum startups and platforms to simulate molecular systems and accelerate the discovery of specialty chemicals and polymers.
IBM, Microsoft, and Google are offering quantum chemistry simulation tools via cloud platforms, enabling researchers to test quantum algorithms and scale hybrid workflows.
Mitsubishi Chemical and TotalEnergies are actively exploring quantum chemistry applications as part of their long-term innovation strategies.
Discover more use cases here.
