My work with John Perdew and co-workers from Philadelphia showed how their newest meta-GGA functional SCAN can be combined with an efficient London dispersion correction. The combined SCAN-D3 methodology is shown to outperform all other density functional of the same class for a number of important properties. In particular, molecular geometries and reaction energies are extremely accurate. Importantly, this has been achieved by satisfying 17 known exact constraints with minimal additional empiricism.
Find the article at PRB.
Strongly constrained semilocal functional with a long-range dispersion correction
