“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.”

If you spend a little time with chemical reactions and bonds, you should notice that we’re just saying reactants turn into some products. The intermediate mechanism is tried to be explained by collision theory and density functional theory. There are many other interpretations in the literature, but there are millions of different possibilities for the reaction paths which are all simplified to understand the process. I wish I can comprehend more about quantum chemistry because after all, the microscopic behaviors are driving a reaction resulting in macroscopic properties. For now, simulations are valuable tool to observe the possible pathways and quantum computing is a promising approach for quantum chemistry.

World-first quantum computer simulation of chemical bonds using trapped ions