With the conclusion of the International Year of Quantum Science and Technology, the debate surrounding the development of these technologies has gained unprecedented relevance. What for decades belonged to the realm of theory and abstract models is now beginning to take shape in real systems, such as the IBM–Basque Country quantum computer, operational in Donostia-San Sebastián, in the Ikerbasque building at the heart of the quantum mile, just a few metres from CIC nanoGUNE’s headquarters. This advance represents a significant milestone, but it also brings with it a major responsibility: the path towards applications capable of addressing the major challenges it promises to tackle has yet to be built.
One of the most significant challenges lies in connecting two domains: the classical and the quantum, within the field of computing. For decades, science (and materials science in particular) has relied on “classical” computers to simulate nature. These methods have made it possible to explain countless phenomena, especially in atomistic systems. While the simplest calculations are carried out on conventional computers, the most complex ones require HPC (High Performance Computing) supercomputers, such as those available at the University of the Basque Country or the Donostia International Physics Center (DIPC).
These simulations use specialised codes such as SIESTA, which is used by several thousand researchers around the world, as well as by technology companies for advanced simulations. “SIESTA is a program that allows us to ‘see’ how atoms and molecules behave without the need for real experiments in a laboratory. It is software used to simulate the electronic and structural properties of materials, from biological molecules to complex solids,” explains Emilio Artacho, Ikerbasque researcher at nanoGUNE and one of the creators of SIESTA in 1996, together with Pablo Ordejón, José M. Soler and Daniel Sánchez-Portal.
However, there are systems that these theories have not been able to describe accurately, such as those involving strong electronic correlations in complex molecules or in materials with structural defects. Quantum computers offer a promising route to addressing these problems.
Nevertheless, integrating these two worlds is far from straightforward. The architectures and physical principles underpinning HPC systems and quantum computers are radically different, which means that the same codes cannot simply be reused. Even so, both systems will need to work together: supercomputers will remain indispensable for certain calculations, while quantum computers will be able to solve specific parts that are currently inaccessible. This requires the development of tools capable of translating and transferring information between the two environments, integrating quantum results into classical simulations.
Along these lines, nanoGUNE researcher Yann Pouillon is working in collaboration with IBM to enable SIESTA to access quantum computers. “We are currently developing software aimed at gaining a better understanding of complex molecules and materials, with the goal of improving quality of life. For example, in the field of energy, it will make it possible to design more efficient photovoltaic cells; and in the biomedical field, to deepen our understanding of complex molecules such as haemoglobin, which could lead to new and improved therapies in the future,” explains Pouillon. “The field of quantum computing is advancing so rapidly that it will be vital to develop a versatile system that can incorporate different advances in an agile way. In this regard, our collaborations are expanding both locally, with the DIPC for example, and internationally,” the researcher says.
Pouillon’s goal is to achieve a hybrid classical-quantum platform that will provide the international scientific community of SIESTA users with a pioneering tool for exploring new phenomena in materials, effectively connecting the classical and quantum worlds. This hybridisation of SIESTA with the quantum computer will make the IBM-Euskadi Quantum Computational Center more accessible and widely used by the scientific community and companies. “In the long term, the ideal scenario would be for the quantum computer to become like the graphics cards we use in conventional computers: a highly efficient complement for specific tasks that an HPC system cannot perform,” explains Pouillon.
This advance, which also involves Simune — a nanoGUNE spin-off that offers advanced software and simulation services to technology and industrial companies — represents, according to its scientific director Mónica García-Mota, “a new boost that positions Simune as a technological bridge between cutting-edge research and industry”. “The integration of quantum capabilities into the SIESTA code, the engine of our ASAP platform (Atomistic Simulation Advanced Platform), means that we will be able to offer our industrial clients an accessible interface for solving problems involving strong electronic correlations that were previously beyond reach. This turns ASAP into a direct route for companies to access the power of quantum computing, achieving a real and effective impact on their R&D processes,” explains García-Mota.
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