Outside-the-box quantum computing used for materials of the future

The trial-and-error method has long been the modus operandi for developing stronger and more flexible metallic materials. Computational technology has greatly accelerated and simplified their advancement. However, even the most powerful computers have their limits. Materials physicist Martin Friák sees the future in quantum computing, which holds the key to overcoming these obstacles.

During ancient times, blacksmiths were not just craftsmen – in villages, they often also acted as dentists or horse healers, and in some places, people even regarded them as protectors against evil spirits or sorcerers. After all, blacksmiths could “work magic” with fire, transforming the shape of metals and modifying their properties.

Until recent times, the “alchemy” of working with metal alloys was still very much alive. Metallurgists would prepare up to hundreds of experimental samples with different combinations of elements, and other specialists would then measure and test their properties. This conventional process was relatively time-consuming, expensive, and inefficient. With a bit of luck, it occasionally resulted in brilliant, innovative materials, but more often than not, the experimental samples ended up in the bin.

The theory-driven development of new materials is followed by their preparation and detailed structural analysis. Electron microscopy methods allow magnification almost down to the scale of individual atoms but require special samples (see image).

Like pieces of LEGO
The advent of computational modeling, which saw a boom in the late 20^th century, helped reduce the number of unsuccessful experiments. It’s no longer necessary to produce large numbers of experimental samples as before, since theoretical materials physicists can now model substances on a computer to identify the most promising ones. Only those then make it to the experimental stage. This has streamlined the entire development process for new materials.

“In computer modeling, we ‘stack’ matter atom by atom, like pieces of LEGO. Our methods are very reliable and precise. With today’s supercomputers, we can calculate systems containing hundreds of different atoms,” explains Martin Friák from the Institute of Physics of Materials of the Czech Academy of Sciences.

However, nanoparticles, which are used in medical science or for hydrogen storage, can consist of hundreds of thousands of atoms. Currently, not even the most powerful supercomputers in the world can accurately calculate and determine the properties of such materials of the future, including those that could be used in a circular economy – a topic of great interest to Friák.

Materials scientists are often at the forefront of creating substances which offer not only advantages and improvements, but also sometimes burden the environment. Circular economy principles, which allow for the reuse of existing materials, could help reduce their ecological footprint.

“The issue is that such materials are often heavily contaminated with a large number of foreign atoms. We’re talking about systems containing thousands of atoms. To correctly determine their properties and prepare them for reuse, you need substantial computational power,” the physicist notes.

To a certain degree, the theoretical materials physics community has accepted the limitations of current computational technology. “There’s this mindset of ‘We have to work with these limits, we’ll think inside the box.’ I find that a pity. When I learned about the possibilities offered by quantum computers, I realized that they could help us break out of this age-old ‘box,’” Friák explains.

That is why he has decided to devote at least the next few years to developing software for quantum computer-based calculations of new materials. The Academy supported his vision in 2023 with the Academic Award. The grant of 30 million CZK distributed over six years will allow him to assemble a multidisciplinary team, purchase new hardware, and, most importantly, focus on his research.

What is a quantum computer?
When most of us think of a computer, we picture a monitor and a keyboard. You might have even come across a supercomputer center, which looks like a large server room full of cabinets with cables and blinking lights. But what does a quantum computer look like?

A quantum computer is about the size of an American-style refrigerator – bigger than a conventional computer, but smaller than a supercomputer. However, the real difference lies in the way it functions. Quantum computers work on entirely different principles than classical computing. They harness the unique laws of the quantum world which differs significantly from the world we perceive with our own senses.

When we flip a coin in the real world, it’s either heads (0) or tails (1). But a quantum state can be both 0 and 1 or all possibilities between 0 and 1 – until measured. Then, it “collapses” into a definite state of either 0 or 1.

When we flip a coin in the real world, it lands either heads or tails. In the quantum world, we get a probability of either outcome. Both values can even exist simultaneously in a state of superposition. Although difficult to explain in everyday language, most scientific journalists and popularizers simplify this by saying that in the quantum world, heads and tails can occur at the same time.

In classical computing, we work with bits, which are either represented by 1 or 0. In quantum mechanics, we use qubits, which can exist in a superposition of their two fundamental states – simply put, they can be both 1 and 0 at the same time. Of course, the reality is much more complex, involving mathematical concepts like combinations and probabilities. Quantum computing actually takes into account the probability of a particular state occurring.

Nobel Prize laureate Richard Feynman explained superposition by breaking a piece of chalk in half and placing each half on opposite sides of a table. He then asked, “Where is the chalk?” The answer, in quantum terms, is that it’s on both sides of the table at the same time. According to Feynman, it’s impossible to explain quantum electrodynamics in just a few sentences – otherwise, it wouldn’t be worthy of a Nobel Prize.

Quantum computing in the Czech Republic
The leader in quantum computer development is the American tech company IBM. In 2019, they introduced the first commercial quantum system with a capacity of 20 qubits, and by 2021, this capacity had increased to around 127 qubits. Until recently, IBM allowed users, such as the scientific community, to experiment with their developed algorithms on these quantum systems and their simulators.

“Unfortunately, as of 2024, we find ourselves in a difficult situation, since IBM is stepping away from this open approach. To be able to work on their quantum computers, we would now need to pay for a very expensive annual license,” Friák notes.

Japanese firms and research institutions are also working on quantum tech, and progress in this domain is advancing at a rapid pace in China as well. Quantum algorithms are particularly useful in encryption and codebreaking, making it a highly sensitive field. The EU recognizes that it too must intensively work on developing these state-of-the-art systems.

The good news for Czech companies and research institutions is that one of the first six European quantum computers is expected to start operating in 2024 in Ostrava at the national supercomputing center, IT4Innovations. “This is truly a huge success for our country. All academic researchers, and to some extent users from the private sector, will have access to the Ostrava quantum computer, provided they submit a meaningful project,” Friák, who is also the Chairman of the IT4Innovations User Council, explains.

The Czech quantum computer is expected to have a capacity of at least 12 qubits. Compared to IBM, which currently operates a quantum computer that has at least 133 qubits, this may seem modest. However, even 12 qubits offer significant computational power. The quantum computer in Ostrava will be directly connected to the Karolina supercomputer at IT4Innovations, and there are plans to link it remotely to Europe’s most powerful supercomputer, LUMI, in Finland, as well as to a new supercomputer being prepared in Krakow, Poland.

What will the Czech quantum computer look like? Imagine three large cabinets: the first will be a “refrigerator” housing the quantum chip, cooled to 14 millikelvins. The second cabinet will contain the compressor responsible for cooling, and the third will house the electronics that control the entire system, execute instructions, and measure the computations.

The aforementioned supercomputer, Karolina, occupies a total area of 35 m2, while the new quantum computer will require just 4 m2 for the machine itself, plus another 20 m2 for supporting tech.

A recipe for everything?
The internet abounds with myths claiming that quantum computers can solve practically all of humanity’s problems – from curing cancer to ‘fixing’ climate change. The truth is that while these technologies spark great hopes, their real potential still needs to be tested.

“Quantum computers may excel in a few specific areas, like prime number factorization. It’s no wonder governments and intelligence agencies are extremely interested in them,” Friák says. “On the other hand, we’re still in the developmental phase, where we’re searching for what we call quantum advantage. Research teams all over are working to identify areas where quantum tech will provide fast, accurate, and reliable solutions,” the physicist adds.

Quantum computers will likely be used for specific types of tasks. In chemistry and pharmacology, researchers are testing their ability to model molecules, and in physics, their potential for developing new materials. Friák and his colleagues are currently designing and testing algorithms for quantum computing that could be applied in material science. For several years, they have been working on this with Aram Harrow’s group from MIT.

“A PhD student on my team, Ivana Miháliková, is dedicated to this work. She’s programming methods that we are developing together, simulating quantum computer operations, and testing whether the algorithms we’re de-signing actually work,” Friák explains, describing a collaboration funded by the MIT-Czech Republic Seed Fund, which has enabled Miháliková to travel to the USA several times.

“The theoretical materials physics community has accepted the limitations of current computational technology and works within these limits. I find that a pity. I believe quantum computers could help us break out of this age-old ‘thinking inside the box.’“ – Martin Friák

Medicine and ecology
It’s not yet entirely clear how quantum computing will be utilized in material physics specifically. However, it’s important to prepare for the coming quantum era. “My vision is that we won’t stop at just coding software, but will use it to compute new materials,” Friák says. “I hope and believe that by the end of this decade, once the Academic Award grant concludes, we’ll already have functional advanced quantum computers that will align with the algorithms we’re currently developing.”

One potential application could be materials suitable for hydrogen storage, which could offer an alternative to today’s battery storage systems. Quantum computing could also assist in the development of better solar cells for use in photovoltaics.

Another possibility is nanomaterials, which could be applied in medicine, particularly cancer treatment. Researchers are working on nanoparticles that could precisely target malignant tumors in the body and destroy them.

Friák’s team is also focusing on developing new types of magnets, aiming to avoid those that contain rare-earth elements, both because of their environmental impact and the geopolitical implications, as China is currently the largest producer of these elements.

In their search for new magnets, they are experimenting with rearranging individual atoms in the crystal lattices of materials, a process that is very slow and inefficient without quantum calculations. One might even say it’s a return to the good old trial-and-error method.

“Once I have a quantum computer and functional software, I’ll be able to account for the complexity of the system and calculate the best possible material combinations,” Friák adds.

Quantum magic
It’s probably safe to assume that quantum computers aren’t magical, superpowered machines that will solve all our problems. Yet the lexicon of magic, sorcery, and fairy tales is often used in the media whenever quantum systems are discussed – perhaps due to the complexity of how they work, as well as the hopes they inspire.

Friák doesn’t shy away from this comparison either. “For instance, when I was explaining to my kids that, in the quantum world, the clock can go in both directions at the same time, they were flabbergasted. Harry Potter, step aside! My kids actually enjoy hearing about my work – they think we do some kind of strange quantum magic.”

Written and prepared by: Leona Matušková, External Relations Division, CAO of the CAS
Translated by: Tereza Novická, External Relations Division, CAO of the CAS
Photo: Shutterstock; Jana Plavec, External Relations Division, CAO of the CAS

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