Why Can't Density Functional Theory Replace Experiments?

Ekin Dogus Cubuk says density functional theory cannot replace experiments, even at a hundred million trials. The method usually simulates a perfect crystal. Real crystals are not perfect. Microstructure, the arrangement at medium range, can change the properties, and those trials never test it. Superconducting temperature is another property the method cannot simulate easily. At that scale of calculation, the work still falls back on heuristics and on the lab.

People and the models already know those limits, so a filter decides which calculations ever run for real. For a long time the Materials Project, which he calls the best open-source density functional theory database, used experimental data to calibrate its calculations. The same calibration happens inside a chemical system the lab cares about. Gather the experiments, gather the simulations, and line them up. Scaling the calculations does not close the gap.