what you're describing is essentially what people try to do with molecular dynamics and kinetic Monte Carlo methods, which are even older methods than density f

what you're describing is essentially what people try to do with molecular dynamics and kinetic Monte Carlo methods, which are even older methods than density functional theory. There's currently a lot of interest in the materials community in developing ways to link these abstractions -- often highly abstracted models just aren't good enough for quantitative results, because they are difficult to parameterize, or they abstract away important physics. https://en.wikipedia.org/wiki/Multiscale_modeling https://en.wikipedia.org/wiki/Multiscale_modeling