Unlocking Quantum Computing's Potential through Multinary Materials

Throughout human history, material innovation has been at the core of our evolution. From the shift between the Bronze and Iron ages to the rise of the computer age, the development of new materials has driven scientific and engineering advancements in various fields. Today, synthetic multicomponent materials continue to be developed to meet the demands of applications such as electronics, energy harvesting/storage, and high-Tc superconductors. However, despite the vast material library available today, there remains a significant gap in our understanding of ternary or higher-order (multinary) phases. It is estimated that only about 16% of ternary and 1% of quaternary compounds are at least partially revealed. This leaves a vast uncharted chemical space that could be explored to discover valuable materials to drive the future of quantum computing. The current material repositories are chemically and synthetically biased, possibly missing promising compounds that are unfamiliar to us today. To efficiently explore this uncharted chemical space, computational prescreening based on density-functional theory (DFT) calculations could be used to guide experimental endeavors. Recent publications have demonstrated the acceleration of new material discoveries through DFT calculations in areas such as Li-ion battery cathodes, nitride semiconductors, and high-Tc superconductors. By utilizing DFT predictions of basic properties, experimental resources could be steered towards materials that are appropriate for specific applications, such as quantum computing. As the race for quantum supremacy continues, the discovery and utilization of multinary materials could be the key to unlocking its potential, providing the necessary technological advancements and economic benefits for the leading nation.