The research, led by Cornelius Hempel and Thomas Monz, explores a promising pathway for developing effective ways to model chemical bonds and reactions using quantum computers. “Even the largest supercomputers are struggling to model accurately anything but the most basic chemistry. Quantum computers simulating nature, however, unlock a whole new way of understanding matter. They will provide us with a new tool to solve problems in materials science, medicine and industrial chemistry using simulations”, says Cornelius Hempel. With quantum computing still in its infancy, it remains unclear exactly what problems these devices will be most effective at solving, but most experts agree that quantum chemistry is going to be one of the first ‘killer apps’ of this emergent technology.
Quantum chemistry is the science of understanding the complicated bonds and reactions of molecules using quantum mechanics. The ‘moving parts’ of anything but the most-simple chemical processes are beyond the capacity of the biggest and fastest supercomputers. By modelling and understanding these processes using quantum computers, scientists expect to unlock lower-energy pathways for chemical reactions, allowing the design of new catalysts. This will have huge implications for industries, such as the production of fertilizers. Other possible applications include the development of organic solar cells and better batteries through improved materials and using new insights to design personalized medicines.