Noncovalent Interactions in Density-Functional Theory

TL;DR

This review discusses the importance of noncovalent interactions in soft matter and biological molecules, focusing on recent advances in density-functional theory methods to accurately describe dispersion forces.

Contribution

It provides a comprehensive overview of various approaches to calculate dispersion energies within density-functional theory, comparing their accuracy and computational efficiency.

Findings

Recent methods improve accuracy of noncovalent interaction modeling

Comparison of different density-functional approaches

Guidance for newcomers on available methods

Abstract

Non-covalent interactions are essential in the description of soft matter, including materials of technological importance and biological molecules. In density-functional theory, common approaches fail to describe dispersion forces, an essential component in noncovalent binding interactions. In the last decade, great progress has been made in the development of accurate and computationally-efficient methods to describe noncovalently bound systems within the framework of density-functional theory. In this review, we give an account of the field from a chemical and didactic perspective, describing different approaches to the calculation of dispersion energies and comparing their accuracy, complexity, popularity, and general availability. This review should be useful to the newcomer who wants to learn more about noncovalent interactions and the different methods available at present to describe them using density-functional theory.