Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory

TL;DR

This paper reviews recent advances in incorporating van der Waals dispersion forces into density functional theory, highlighting progress, remaining challenges, and future research directions for more accurate modeling of dispersion-dominated systems.

Contribution

It classifies and evaluates recent schemes to improve dispersion treatment in DFT, providing a comprehensive overview of progress and unresolved issues.

Findings

Recent schemes have significantly improved dispersion modeling in DFT.

Challenges remain in achieving universally accurate dispersion descriptions.

Future research directions are outlined to address current limitations.

Abstract

Electron dispersion forces play a crucial role in determining the structure and properties of biomolecules, molecular crystals and many other systems. However, an accurate description of dispersion is highly challenging, with the most widely used electronic structure technique, density functional theory (DFT), failing to describe them with standard approximations. Therefore, applications of DFT to systems where dispersion is important have traditionally been of questionable accuracy. However, the last decade has seen a surge of enthusiasm in the DFT community to tackle this problem and in so-doing to extend the applicability of DFT-based methods. Here we discuss, classify, and evaluate some of the promising schemes to emerge in recent years. A brief perspective on the outstanding issues that remain to be resolved and some directions for future research are also provided.