We know that the density functional theory (DFT) is nicely applicable for finding the material's electronic structure and related properties.
Is it possible to find the optical properties as well? If possible then please help me by sharing some well-written examples.
Thanks in advance.
Applicable.
Read this article https://www.orcasoftware.de/tutorials/spec/UVVis.html
and
Article On the TD-DFT UV/vis spectra accuracy: the azoalkanes
A lecture on optical properties calculation using DFT:
https://vod.video.cornell.edu/media/DFTA+Band+structure+and+optical+spectra+%28Lecture+5.1%29/1_11du7gh2
An overview on optics within ab-initio calculations:
http://uu.diva-portal.org/smash/get/diva2:357201/FULLTEXT01.pdf
Dear Md Mahfuzul Haque ,
To complete excellent answers from Andrey Degtyarev and Ivan I Yakovkin , Density Functional Theory is well-defined for giving you optical properties at relative low-cost. There are some publications on the subject (mainly on materials and optoelectronics) such as these latter recently published I have in my personal bibliography:
Article Highly accurate prediction of material optical properties ba...
Article DFT study of the electronic and optical properties of ternar...
Concerning the software, ORCA is really good (just my point of view) and tomorrow (July, 1st 2021) will be released ORCA 5.0 with many improvements and new possibilities (let's check it out !). By my side I know CASTEP is also a good software commonly used for this purpose.
Dear Mr. Corentin Lefebvre ,
Thank you for your kind reply with suggestions.
I'll check those, which have you shared.
Thanks again.
Thank you Mr. Andrey Degtyarev and Mr. Corentin Lefebvre for your kind reply.
I've checked your provided articles and links and found those useful.