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

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.

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RSH-vdW-Leeor-JCTC.pdf (Any fulltext), 485KB
 
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2013
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 Creators:
Agrawal, Piyush1, Author
Tkatchenko, Alexandre2, Author           
Kronik, Leeor1, Author
Affiliations:
1Department of Materials and Interfaces, Weizmann Institute of Science,, Rehovoth 76100, Israel, ou_persistent22              
2Theory, Fritz Haber Institute, Max Planck Society, ou_634547              

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 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.

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Language(s): eng - English
 Dates: 2013-05-292013-07-102013-07-102013-08-13
 Publication Status: Issued
 Pages: 6
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/ct400446t
 Degree: -

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Title: Journal of Chemical Theory and Computation
  Other : J. Chem. Theory Comput.
Source Genre: Journal
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Publ. Info: Washington, D.C. : American Chemical Society
Pages: - Volume / Issue: 9 (8) Sequence Number: - Start / End Page: 3473 - 3478 Identifier: Other: 1549-9618
CoNE: https://pure.mpg.de/cone/journals/resource/111088195283832