Issue 6, 2015

van der Waals dispersion interactions in molecular materials: beyond pairwise additivity

Abstract

van der Waals (vdW) dispersion interactions are a key ingredient in the structure, stability, and response properties of many molecular materials and essential for us to be able to understand and design novel intricate molecular systems. Pairwise-additive models of vdW interactions are ubiquitous, but neglect their true quantum-mechanical many-body nature. In this perspective we focus on recent developments and applications of methods that can capture collective and many-body effects in vdW interactions. Highlighting a number of recent studies in this area, we demonstrate both the need for and usefulness of explicit many-body treatments for obtaining qualitative and quantitative accuracy for modelling molecular materials, with applications presented for small-molecule dimers, supramolecular host–guest complexes, and finally stability and polymorphism in molecular crystals.

Graphical abstract: van der Waals dispersion interactions in molecular materials: beyond pairwise additivity

Article information

Article type
Perspective
Submitted
03 Feb 2015
Accepted
29 Mar 2015
First published
30 Mar 2015
This article is Open Access

All publication charges for this article have been paid for by the Royal Society of Chemistry
Creative Commons BY license

Chem. Sci., 2015,6, 3289-3301

van der Waals dispersion interactions in molecular materials: beyond pairwise additivity

A. M. Reilly and A. Tkatchenko, Chem. Sci., 2015, 6, 3289 DOI: 10.1039/C5SC00410A

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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