Quantum Computing Method May Make Simulating Materials More Practical

Insider Brief

• A recent study published in Nature demonstrates a more efficient method for using quantum computers to simulate materials, potentially reducing computational resource requirements and aiding industries like energy, manufacturing, and technology.
• The research introduces the use of pseudopotentials to simplify simulations of atomic core interactions, improving accuracy while lowering the computational cost, and adapts these methods for complex materials with non-cubic structures.
• By modeling reactions like carbon monoxide adsorption, the study highlights how quantum computers can accelerate the design of efficient batteries, cleaner industrial processes, and advanced materials despite ongoing challenges in hardware limitations.

A new study published in Nature reveals there may be a smarter way to use quantum computers for simulating materials, one that cuts down the computational resources needed for these complex calculations. The findings could help industries like energy, manufacturing and technology design better materials more efficiently.

The research focuses on simulating electronic structures—the arrangement of electrons in materials—which is crucial for understanding how materials behave. Quantum computers have the potential to do these simulations much faster than classical computers, but they require careful planning to manage their limited resources.

The researchers, including scientists from Google Quantum AI, tackled one of the toughest challenges in quantum simulations: how to deal with the atomic cores of materials. Instead of directly simulating all the electrons, they used an approach called “pseudopotentials,” which simplify these interactions without losing accuracy. This simplification makes the simulations less expensive in terms of computing power.

They also adapted the method to work on materials with more complex shapes and structures, known as non-cubic unit cells, which are common in the real world. This makes the method more versatile and applicable to a wider range of materials.

Why Does This Matter?

Simulating materials is key to designing everything from more efficient batteries to cleaner industrial processes. For example, the study applied this method to model carbon monoxide adsorption, a reaction that is needed in industrial catalysis, like making methanol or cleaning emissions. The researchers showed that their approach uses fewer resources compared to some traditional methods while still delivering accurate results.

One of the significant implications is that by making simulations more efficient, industries could develop better technologies faster and at a lower cost.

Quantum computers are still in their early stages, but studies like this one show how they might eventually provide real solutions for real-world problems.

Methods

In most cases, simulating materials involves representing their energy and interactions with mathematical tools. A key part of this is choosing how to simplify complex interactions to make the simulation feasible. The study focused on a method using “plane waves,” which are mathematical tools that work well for materials with repeating patterns, like crystals.

However, plane waves struggle with capturing detailed behavior near an atom’s core, where electrons are tightly packed. Pseudopotentials solve this by replacing the detailed core interactions with a simpler, approximate version that still accurately represents the material’s overall behavior.

The study introduced a new way to handle these pseudopotentials on quantum computers. This includes efficiently encoding them into a format that quantum hardware can process, cutting down on the number of qubits — or quantum bits, the building blocks of quantum computers — and computational steps required.

Limitations and Challenges

While this new method is a big step forward, it’s not without challenges. Even with these improvements, the quantum resources required for some calculations are still very high. For example, simulating a reaction like carbon monoxide adsorption requires billions of operations, which current quantum computers cannot yet handle.

Additionally, the simplified pseudopotentials increase certain computational costs, meaning further refinements will be needed to make the method even more efficient.

These — and other limitations — will, however, likely shape the direction of future research projects.

What’s Next?

This study lays the groundwork for better quantum simulations of materials, but there’s still a long way to go before these methods can be widely used. The researchers suggest future work could focus on refining the pseudopotentials further or finding better ways to combine classical and quantum computing resources.

The ultimate goal is to make quantum simulations practical for real-world industrial applications. As quantum computers get more powerful, this method could be a crucial tool for tackling big challenges in energy, technology, and materials science. By making it easier to simulate materials accurately and efficiently, this research highlights how quantum computers might one day revolutionize how industries innovate.

The study also serves as a reminder that future quantum computing will likely focus on solving problems that once seemed out of reach — like developing better batteries, cleaner energy and smarter materials.

The research team included: Dominic W. Berry from the School of Mathematical and Physical Sciences at Macquarie University, Nicholas C. Rubin, A. Eugene DePrince III, Joonho Lee, and Ryan Babbush from Google Quantum AI, Ahmed O. Elnabawy, Gabriele Ahlers, and Christian Gogolin from Covestro Deutschland AG, A. Eugene DePrince III from the Department of Chemistry and Biochemistry at Florida State University, and Joonho Lee from the Department of Chemistry and Chemical Biology at Harvard University.

The paper is quite technical and can provide a deeper dive into those detail than this summary article can provide. You can read it here.