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

Materials Science;Chemical Physics