Abstract

Van der Waals interactions originate from long-range correlations in electronic motion, dictate thermodynamic properties of many molecular solids, layered and nanostructured materials, and biological compounds, and govern processes ranging from molecular adsorption to biological self-assembly. Density functional theory (DFT) is the workhorse of computational chemistry and materials modeling, but famously neglects long-range van der Waals interactions in its most popular approximations, which has led to a plethora of approaches that recover this missing part. In this talk, I will review the current state of the art in modelling van der Waals interactions in the context of DFT , and present a model that combines ingredients from two previously disjoint classes of models to offer for the first time a treatment of vdW interactions that is simultaneously sufficiently general, accurate, and efficient.