[Wien] Exc for Chalcogenides

[shamik chakrabarti]

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, <fabien.tran at vasp.at> wrote:

> 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 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 Interaction.
> >
> > Looking forward to your response.
> >
> > with regards,
> > --
> >
> > Dr. Shamik Chakrabarti
> > Research Fellow
> > Department of Physics
> > Indian Institute of Technology Patna
> > Bihta-801103
> > Patna
> > Bihar, India
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-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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