[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.
Author, co-author :
Agrawal, Piyush; Department of Materials and Interfaces, Weizmann Institute of Science, Rehovoth 76100, Israel