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Noncovalent van der Waals (vdW) interactions are responsible for a wide rangeof phenomena in matter. Popular density-functional methods that treat vdWinteractions use disparate physical models for these intricate forces, and as aresult the applicability of these methods is often restricted to a subset ofrelevant molecules and materials. Aiming towards a general-purpose densityfunctional model of vdW interactions, here we unify two complementaryapproaches: nonlocal vdW functionals for polarization and interatomic methodsfor many-body interactions. The developed nonlocal many-body dispersion method(MBD-NL) increases the accuracy and efficiency of existing vdW functionals andis shown to be broadly applicable to molecules, soft and hard materialsincluding ionic and metallic compounds, as well as organic/inorganicinterfaces.

Density-functional model for van der Waals interactions: Unifying many-body atomic approaches with nonlocal functionals