[lowdanie]

From my understanding, accurate simulations at the electron level (post Hartree Fock / DFT) are currently limited to 100 atoms (on a gpu cluster this can take hours or days). Maybe this can be pushed to 1000 atoms with aggressive optimization techniques like FMM.

So at this level of simulation it is currently only possible to simulate one medium size molecule or the interaction of a few small ones.

To simulate larger systems, it is necessary to work at a (semi-)classical level of abstraction that approximates quantum mechanics. For example using molecular dynamics to essentially simulate a fluid with a ball and springs model. In this case, electron level simulation can still be useful for deriving heuristics (conceptually, the spring tension).

I completely agree that it’s interesting to investigate how far the electron level simulation can be pushed.