Noncovalent Interactions in Density-Functional Theory

Understand

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.