Article (Scientific journals)
van der Waals dispersion interactions in molecular materials: beyond pairwise additivity
Reilly, Anthony M.; Tkatchenko, Alexandre
2015In Chemical Science, 6 (6), p. 3289-3301
Peer reviewed
 

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Abstract :
[en] 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.
Disciplines :
Chemistry
Author, co-author :
Reilly, Anthony M.;  The Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge, CB2 1EZ, UK ; Fritz-Haber-Institut der Max-Planck-Gesellschaft , Faradayweg 4-6, Berlin 14195, Germany
Tkatchenko, Alexandre ;  Fritz-Haber-Institut der Max-Planck-Gesellschaft , Faradayweg 4-6, Berlin 14195, Germany
External co-authors :
yes
Language :
English
Title :
van der Waals dispersion interactions in molecular materials: beyond pairwise additivity
Publication date :
2015
Journal title :
Chemical Science
ISSN :
2041-6520
Publisher :
Royal Society of Chemistry, THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS ENGLAND, Unknown/unspecified
Volume :
6
Issue :
6
Pages :
3289-3301
Peer reviewed :
Peer reviewed
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