6 SCIENTIFIC HIGHLIGHT OF THE MONTH Many-Body van der Waals Interactions in Biology, Chemistry, and Physics

This work presents increasing evidence that many-body van der Waals (vdW) dispersion interactions play a crucial role in the structure, stability, and function of a wide variety of systems in biology, chemistry, and physics. We start by deriving both pairwise and many-body interatomic methods for computing the dispersion energy by considering a system of coupled quantum harmonic oscillators (QHO) within the random-phase approximation (RPA). The resulting many-body dispersion (MBD) method contains two types of energetic contributions that arise from beyond-pairwise (non-additive) interactions and electrodynamic response screening. Applications are presented that address benchmark databases of intermolecular interactions, the stability of extended and globular conformations of alanine tetrapeptide, binding in the “buckyball catcher” supramolecular host–guest complex, and cohesion in oligoacene molecular crystals. We find that the beyond-pairwise vdW interactions and electrodynamic screening are shown to play a quantitative, and sometimes even qualitative, role in describing the properties considered herein. This highlight is concluded with a discussion of the challenges that remain in the future development of reliable (accurate and efficient) methods for treating many-body vdW interactions in complex materials.