What’s quantum chemistry? The main aim of molecular simulation, on any machine, is to find a compound’s ground state—its most stable configuration. This is no trivial task because it requires simulating the interactions between all the particles, such as electrons, in the molecule. And the bigger and more complex a molecule and its environment is, the more difficult this process becomes.

https://www.ibm.com/blogs/research/2020/01/next-gen-lithium-sulfur-batteries/