[QE-users] Regarding calculation of optical properties

[pboulet]

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 <mailto: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 <mailto:mohaddeseh.abbasnejad at gmail.com>
> Website:  academicstaff.uk.ac.ir/moabbasnejad <http://academicstaff.uk.ac.ir/moabbasnejad> 
> ---------------------------------------------------------
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