Reference : Pair-Wise and Many-Body Dispersive Interactions Coupled to an Optimally Tuned Range-S...
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Physics
http://hdl.handle.net/10993/25884
Pair-Wise and Many-Body Dispersive Interactions Coupled to an Optimally Tuned Range-Separated Hybrid Functional
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Agrawal, Piyush [Department of Materials and Interfaces, Weizmann Institute of Science, Rehovoth 76100, Israel]
Tkatchenko, Alexandre mailto [Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany]
Kronik, Leeor [Department of Materials and Interfaces, Weizmann Institute of Science, Rehovoth 76100, Israel]
2013
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
AMER CHEMICAL SOC
9
8
3473-3478
Yes
International
1549-9618
1155 16TH ST, NW, WASHINGTON, DC 20036 USA
[en] We propose a nonempirical, pair-wise or many-body dispersion-corrected optimally tuned range-separated hybrid functional. This functional retains the advantages of the optimal-tuning approach in the prediction of the electronic structure. At the same time, it gains accuracy in the prediction of binding energies for dispersively bound systems, as demonstrated on the S22 and S66 benchmark sets of weakly bound dimers.
http://hdl.handle.net/10993/25884
10.1021/ct400446t
Article

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