[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 :
Chimie
Auteur, co-auteur :
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
Co-auteurs externes :
yes
Langue du document :
Anglais
Titre :
van der Waals dispersion interactions in molecular materials: beyond pairwise additivity
Date de publication/diffusion :
2015
Titre du périodique :
Chemical Science
ISSN :
2041-6520
Maison d'édition :
Royal Society of Chemistry, THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS ENGLAND, Inconnu/non spécifié