Dispersion interactions in density-functional theory

摘要

Density-functional theory (DFT) allows for the calculation of many chemical properties with relative ease, thus makingit extremely useful for the physical organic chemistry community to understand and focus on various experiments.However, density-functional techniques have their limitations, including the ability to satisfactorily describedispersion interactions. Given the ubiquitous nature of dispersion in chemical and biological systems, this is nota trivial matter. Recent advances in the development of DFT methods can treat dispersion. These include dispersion-corrected DFT (using explicit, attractive dispersion terms), parameterized functionals, and dispersion-correctingpotentials, all of which can dramatically improve performance for dispersion-bound species. In this perspective, wehighlight the achievements made in modeling dispersion using DFT. We hope that this will provide valuable insight toboth computational chemists and experimentalists, who aim to study physical processes driven by dispersioninteractions.