Dear Prof. Tran,
I mean I am using SCAN+rVV10. With this potential I have
achieved an accurate band gap of ~ 1.32 eV for MoSe2 while with HSE06 I
have obtained band gap ~ 1.5 eV. Any comments on this?
with regards,
On Sun, 30 Jul 2023 at 14:23, wrote:
> In general, both SCAN
In general, both SCAN and HSE06 are not supposed to describe properly
van der Waals interactions. You can probably find a certain number of
DFT papers on chalcogenides providing more detailed answers.
On 29.07.2023 10:31, shamik chakrabarti wrote:
Dear Wien2k users,
We know
Dear Wien2k users,
We know XC_SCAN is a very useful potential for calculating
total energy / electronic structure for chalcogenides. However, whether
HSE06 would be equally useful?
If yes, then how? as we know that HSE06 considers exact exchange but do not
include the Vanderwall I
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