How Quantum Simulations Are Accelerating the Discovery of New Materials
By: Scott Genin, Vice President of Materials Discovery at OTI Lumionics
In the quest to unlock the potential of new materials, quantum simulations have emerged as a groundbreaking tool, revolutionizing the way scientists explore and understand complex substances. By leveraging the principles of quantum mechanics, these simulations enable researchers to model and predict the behavior of materials at an atomic level, a feat that was once beyond grasp.
This leap in computational power accelerates the discovery process, allowing for the rapid identification of novel materials with desirable properties for diverse applications, from advanced electronics to sustainable energy solutions. As quantum simulations continue to evolve, they will transform material science, driving innovation and opening new frontiers in technology and industry.
Quantum simulations and quantum computers serve distinct purposes, but in certain contexts, quantum simulations can be more practical than using quantum computers directly. Quantum simulations involve modeling quantum systems using classical computers or specialized software, which allows researchers to study quantum behaviors without needing a fully functional quantum computer. This approach is advantageous because it leverages existing computational infrastructure and tools that are more accessible and cost-effective, saving researchers up to millions of dollars.
Quantum computers, while promising for solving complex quantum problems, are still in their infancy, with limitations in qubit stability, error rates, and scalability. They’re not yet universally practical for all applications. In contrast, quantum simulations can be run on classical systems and are often used to explore theoretical scenarios, test hypotheses, and optimize quantum algorithms before deploying them on actual quantum hardware. Ultimately, making quantum simulations a valuable and more feasible tool for advancing research in fields like material science and drug discovery, where practical experimentation with quantum computers is still developing.
Notable materials in this field have already been made. In fact, Nord Quantique and OTI Lumionics recently partnered to create breakthroughs in advanced materials, specifically working on electronic structure calculations, vibronic spectra and ab initio molecular dynamics (AIMD) using quantum simulations. This testing is being used to identify improved efficiencies for the development of advanced materials but also spans into other potential applications for semiconductors, pharmaceuticals and specialty chemicals.
Cathode Patterning Material (CPM) is another example of innovation through quantum simulations. It enables the self-assembly patterning of metals in displays for enhanced transparency for under-screen cameras and sensors. As it is right now, front-facing cameras and facial recognition technology use sensors within a device that require punch holes or notches on the display to let light through. However, with CPM applied, microscopic transparent windows are opened, making the display transparent and then the notches and punch holes are eliminated, allowing the camera and sensors to be integrated under the display. In doing so, the camera and IR functionality remain intact, color and display are not compromised and the display area is maximized. Through utilizing quantum simulations and machine learning to look at different material combinations, CPM was created to produce faster material simulations, more accurate predictions of how the material will perform and do it at a lower cost in-house that is beneficial for manufacturers.
Quantum simulation has a broad range of potential real-world applications, beyond advanced electronics. They’re also used in drug discovery to understand how biomolecules interact to create new medicines. These simulations also help make screening of potential drug candidates more efficient. Companies like Kuano are redefining drug discovery with quantum simulations and artificial intelligence. The company has developed a platform to discover novel enzyme inhibitors that target the quantum transition state to deliver first-in-class and best-in-class drug candidates. As well as in-house programs in epigenetics, protein degradation, immunometabolism, infectious disease and others, Kuano is working with partners on next-generation inhibitors of clinically and commercially validated enzyme targets.
Quantum simulations are proving to be a transformative force in both material science and drug discovery, offering a practical and cost-effective alternative to direct quantum computing. By leveraging classical computing infrastructure to model complex quantum systems, researchers can gain valuable insights and make significant advances in fields that are still emerging. As quantum simulations continue to evolve, they will not only enhance our understanding of fundamental interactions but also drive practical innovations that can revolutionize industries ranging from electronics to pharmaceuticals. The continued exploration and optimization of quantum simulations promise to unlock new possibilities and push the boundaries of scientific and technological progress.
