Pair-Wise and Many-Body Dispersive Interactions Coupled to an Optimally Tuned 
Range-Separated Hybrid Functional

Agrawal, Piyush; Tkatchenko, Alexandre; Kronik, Leeor

doi:10.1021/ct400446t

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Pair-Wise and Many-Body Dispersive Interactions Coupled to an Optimally Tuned Range-Separated Hybrid Functional

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

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Citation

Agrawal, P., Tkatchenko, A., & Kronik, L. (2013). Pair-Wise and Many-Body Dispersive Interactions Coupled to an Optimally Tuned Range-Separated Hybrid Functional. Journal of Chemical Theory and Computation, 9(8), 3473-3478. doi:10.1021/ct400446t.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0014-14CC-6

Abstract

We propose a non-empirical, 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.