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DC Field | Value | Language |
---|---|---|
dc.contributor.advisor | Kronik, Leeor | en_US |
dc.contributor.author | AGRAWAL, PIYUSH | en_US |
dc.date.accessioned | 2013-05-02T09:12:04Z | |
dc.date.available | 2013-05-02T09:12:04Z | |
dc.date.issued | 2013-04 | en_US |
dc.identifier.uri | http://dr.iiserpune.ac.in:8080/xmlui/handle/123456789/230 | - |
dc.description.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. | en_US |
dc.description.sponsorship | Weizmann Institute (ERC Funding) | en_US |
dc.language.iso | en | en_US |
dc.publisher | IISER Pune | en_US |
dc.subject | 2013 | |
dc.subject | DFT, vdW, PBE | en_US |
dc.title | Pair-wise Dispersive Corrections of an Optimally-Tuned Range Separated Hybrid Functional | en_US |
dc.type | Thesis | en_US |
dc.type.degree | BS-MS | en_US |
dc.contributor.department | Dept. of Chemistry | en_US |
dc.contributor.registration | 20071057 | en_US |
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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