Many-body dispersion corrections for periodic systems: an efficient reciprocal space implementation

The energy and gradient expressions for the many-body dispersion scheme (MBD@rsSCS) of Ambrosetti et al (2014 J. Chem. Phys. 140 18A508) needed for an efficient implementation of the method for systems under periodic boundary conditions are reported. The energy is expressed as a sum of contributions from points sampled in the first Brillouin zone, in close analogy with planewave implementations of the RPA method for electrons in the dielectric matrix formulation. By avoiding the handling of large supercells, considerable computational savings can be achieved for materials with small and medium sized unit cells. The new implementation has been tested and used for geometry optimization and energy calculations of inorganic and molecular crystals, and layered materials. (paper)