Nanotechnology has long depended on modeling for prediction and understanding. With this in mind, we looked some time ago at Large-scale computation of materials properties.
I would like to draw attention to a new review which appeared last week in preprint form (see reference below). It is largely devoted to delineating the realm of applicability of density functional theory (DFT). In this review, the authors take pains to highlight not only DFT’s place between near-exact calculations (applicable to very small systems) and classical methods (molecular mechanics, molecular dynamics) but also those techniques combining DFT with classical methods for very large, difficult systems (involving, for example, charge transfer over long time scales).
At 18 pages, with citations spanning the genesis of DFT around 1960 right up through the latest published developments in 2016, it is worth having a look.
L E Ratcliff, S Mohr, G Huhs, T Deutsch, M Masella, L Genovese, “Challenges in Large Scale Quantum Mechanical Calculations”, arXiv:1609.00252.