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scissors correction in the optics calculations
Date: 2020/03/01 17:34
Name: Jian Zhou   <zhoujian@nju.edu.cn>

Dear Prof. Ozaki and developers,

Thank you for your works on the new release of OpenMX3.9.
I just tried the optics calculation with it. I wonder if
it is possible to add the scissors correction to the optical
spectrum since the usual DFT calculations underestimate the
band gap significantly. I cannot find any keyword about it.

Thank you.

Regards,

Jian Zhou
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Re: scissors correction in the optics calculations ( No.1 )
Date: 2020/03/02 15:18
Name: T. Ozaki

Hi,

Do you mean by the scissors correction that the unoccupied Kohn-Sham eigenvalues
are shifted by a small amount?

If so, the treatment is exactly equivalent to the shift of energy origin by hand
after getting the optical spectra.

We do not need to introduce any keyword to do that.

Regards,

TO
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Re: scissors correction in the optics calculations ( No.2 )
Date: 2020/03/05 00:16
Name: Jian Zhou  <zhoujian@nju.edu.cn>

Yes, I mean the shift of the conduction bands.
I will shift the spectra by hand.

Thank you.

ZJ
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Page: [1]

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