van der Waals forces in density functional theory: The vdW-DF method

TL;DR

This paper reviews the development and application of the vdW-DF method in density functional theory, emphasizing its importance for accurately modeling dispersion interactions across various condensed matter systems.

Contribution

It presents the historical development, technical details, and recent improvements of the vdW-DF method, demonstrating its broad applicability beyond traditional dispersion-bound systems.

Findings

vdW-DF effectively models dispersion interactions in diverse systems

Recent improvements have enhanced the accuracy of vdW-DF

The method is valuable for densely packed systems where dispersion was previously neglected

Abstract

A density functional theory (DFT) that accounts for van der Waals (vdW) interactions in condensed matter, materials physics, chemistry, and biology is reviewed. The insights that led to the construction of the Rutgers-Chalmers van der Waals Density Functional (vdW-DF) are presented with the aim of giving a historical perspective, while also emphasising more recent efforts which have sought to improve its accuracy. In addition to technical details, we discuss a range of recent applications that illustrate the necessity of including dispersion interactions in DFT. This review highlights the value of the vdW-DF method as a general-purpose method, not only for dispersion bound systems, but also in densely packed systems where these types of interactions are traditionally thought to be negligible.