[Wien] Regarding calculation of optical properties

[Tran, Fabien]

For a particular system:
By comparing the DFT result to the one obtained with an accurate method (e.g., experiment, BSE, GW, hybrid) if available.
If no exp/BSE/GW/hybrid result is available, search for information in the literature about the accuracy of the DFT method for systems similar to yours.

In general:
Read the literature.


From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Mohad Abbasnejad <mohaddeseh.abbasnejad at gmail.com>
Sent: Saturday, October 17, 2020 1:09 PM
To: A Mailing list for WIEN2k users
Subject: [Wien] Regarding calculation of optical properties

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