Pair-wise and many-body dispersive interactions coupled to an optimally tuned range-separated hybrid functional

Piyush Agrawal, Alexandre Tkatchenko, Leeor Kronik

Research output: Contribution to journalArticlepeer-review

Abstract

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.

Original languageEnglish
Pages (from-to)3473-3478
Number of pages6
JournalJournal of Chemical Theory and Computation
Volume9
Issue number8
DOIs
StatePublished - 13 Aug 2013

All Science Journal Classification (ASJC) codes

  • Computer Science Applications
  • Physical and Theoretical Chemistry

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