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 |