that's old tech, these days it's usually some sort of PPPM (particle-particle particle-mesh) which parallelizes better.
But that's for classical simulations. Full configuration interaction is effecftively computing the schrodinger equation at unlimited precision, in principle if you could scale it up you could compute any molecular property desired, assuming QM is an accurate model for reality.
I was a computational biologist for many years, which included a bunch of biophysics. I did extensive work with PME about 20 years ago, on supercomputers. It's a pretty neat technique (https://en.wikipedia.org/wiki/Ewald_summation), once you wrap your head around it!
yup, we used PME for non-bonded calculations in our simulations and to calculate things like electric potentials. I finished a biophysics phd back in 2020 and focused mainly on fluid flow.
helping genentech scientists move to the cloud. I stopped being a scientist a long time ago and now I just sort of help scientists with the stuff I'm already good at.
But that's for classical simulations. Full configuration interaction is effecftively computing the schrodinger equation at unlimited precision, in principle if you could scale it up you could compute any molecular property desired, assuming QM is an accurate model for reality.