Reference : Seamless and Accurate Modeling of Organic Molecular Materials
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Chemistry
http://hdl.handle.net/10993/25887
Seamless and Accurate Modeling of Organic Molecular Materials
English
Reilly, Anthony M. [Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany]
Tkatchenko, Alexandre mailto [Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany]
2013
Journal of Physical Chemistry Letters
American Chemical Society
4
6
1028-1033
Yes (verified by ORBilu)
International
1948-7185
1155 16TH ST, NW, WASHINGTON, DC 20036 USA
[en] The near endless possibilities for assembling molecular materials has long posed a difficult challenge for theory. All crystal-structure prediction methods acknowledge the crucial contribution of van der Waals or dispersion interactions, but few go beyond a pairwise additive description of dispersion, ignoring its many-body nature. Here we use two databases to show how a many-body approach to dispersion can seamlessly model both solid and gas-phase interactions within the coveted ``chemical accuracy'' benchmark, while the underlying pairwise approach fails for solid-state interactions due to the absence of many-body polarization and energy contributions. Our results show that recently developed methods that treat the truly collective nature of dispersion interactions are able to reach the accuracy required for predicting molecular materials, when coupled with nonempirical density functionals.
http://hdl.handle.net/10993/25887
10.1021/jz400226x
Article

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