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http://dr.iiserpune.ac.in:8080/xmlui/handle/123456789/230
Title: | Pair-wise Dispersive Corrections of an Optimally-Tuned Range Separated Hybrid Functional |
Authors: | Kronik, Leeor AGRAWAL, PIYUSH Dept. of Chemistry 20071057 |
Keywords: | 2013 DFT, vdW, PBE |
Issue Date: | Apr-2013 |
Publisher: | IISER Pune |
Abstract: | We propose a non-empirical, pairwise-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. |
URI: | http://dr.iiserpune.ac.in:8080/xmlui/handle/123456789/230 |
Appears in Collections: | MS THESES |
Files in This Item:
File | Description | Size | Format | |
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Piyush_MS_Thesis.pdf | 668.16 kB | Adobe PDF | View/Open |
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