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Journal Article

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

MPS-Authors
http://pubman.mpdl.mpg.de/cone/persons/resource/persons45974

Reilly,  Anthony
Theory, Fritz Haber Institute, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons22175

Tkatchenko,  Alexandre
Theory, Fritz Haber Institute, Max Planck Society;

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Fulltext (public)

c5sc00410a.pdf
(Publisher version), 725KB

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Citation

Reilly, A., & Tkatchenko, A. (2015). van der Waals dispersion interactions in molecular materials: beyond pairwise additivity. Chemical Science, (6), 3289-3301. doi:10.1039/C5SC00410A.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0026-AC2A-0
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.