Many-body van der Waals interactions beyond the dipole approximation

Long-ranged van der Waals (vdW) interactions are most often treated via Lennard-Jones approaches based on the combination of two-body and dipolar approximations. While beyond-dipole interactions and many-body contributions were separately addressed, little is known about their combined effect, especially in large molecules and relevant nanoscale systems. Here, we provide a full many-body description of vdW interactions beyond the dipole approximation, efficiently applicable to large-scale systems. Dipole-quadrupole interactions consistently exhibit large magnitude up to nm-scale separations, while many-body effects lead to system-dependent screening effects, which can reduce vdW interactions by a large fraction. Combined many-body and multipolar terms emerge as an essential ingredient for the reliable description of vdW interactions in molecular and nanoscale systems. Published under an exclusive license by AIP Publishing.

Automated summary

The text discusses the description of long-ranged van der Waals interactions in large molecules and nanoscale systems, mentioning the effects of beyond-dipole interactions and many-body contributions, as well as the impact of many-body and multipolar terms on vdW interactions.