[QE-users] Regarding calculation of optical properties

[Mohaddeseh Abbasnejad]

Thank you very much!

Bests,
Mohaddeseh

On Sat, Oct 17, 2020 at 3:03 PM pboulet <pascal.boulet at univ-amu.fr> wrote:

> Hello,
>
> According to me:
> - compare with experimental data
> - compare with more sophisticated methods (GW, BSE, …)
>
> Best,
> Pascal Boulet
> —
> *Professor in computational materials - DEPARTMENT OF CHEMISTRY*
> University of Aix-Marseille - Avenue Escadrille Normandie Niemen -
> F-13013 Marseille - FRANCE
> Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
> Email : pascal.boulet at univ-amu.fr
>
>
>
>
>
>
>
>
> Le 17 oct. 2020 à 13:09, Mohad Abbasnejad <mohaddeseh.abbasnejad at gmail.com>
> a écrit :
>
>   Dear experts,
>
> Actually, one of the challenging problems in calculating the optical
> properties by DFT method (using PBE or mbJ) is its accuracy. So, how is it
> possible to demonstrate the reliability of the results obtained by this
> method?
> Any comments would be appreciated.
>
> Regards,
> Mohaddeseh
>
> --
> ---------------------------------------------------------
> Mohaddeseh Abbasnejad,
> Assistant Professor of Physics,
> Faculty of Physics,
> Shahid Bahonar University of Kerman,
> Kerman, Iran
> P.O. Box 76169-133
> Tel: +98 34 31322199
> Fax: +98 34 33257434
> Cellphone: +98 917 731 7514
> E-Mail:     mohaddeseh.abbasnejad at gmail.com
> Website:  academicstaff.uk.ac.ir/moabbasnejad
> ---------------------------------------------------------
>
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-- 
---------------------------------------------------------
Mohaddeseh Abbasnejad,
Assistant Professor of Physics,
Faculty of Physics,
Shahid Bahonar University of Kerman,
Kerman, Iran
P.O. Box 76169-133
Tel: +98 34 31322199
Fax: +98 34 33257434
Cellphone: +98 917 731 7514
E-Mail:     mohaddeseh.abbasnejad at gmail.com
Website:  academicstaff.uk.ac.ir/moabbasnejad
---------------------------------------------------------
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