Analyzing TDDFT-LRC spectrum using ypp

[nthiliniek]

Dear All,

I am interested in analyzing the optical spectrum of tddft-lrc level. So, is it possible to get the information about the band transitions relevant to the different peaks of the spectrum? I found the tutorial for the analysis of exciton with BSE. Is it possible to do the same with TDDFT-LRC?

Thanks in advance
Niranji

[Davide Sangalli]

Dear Niranji,
the LRC is coded only in G-space, where you cannot extract many info from the results.

You can use the BSE scheme with other TDDFT kernels, such as ALDA and a few hybrid functional.
In such case you can also analyze the output.

The code is not very much optimized for this kind of calculations, but you can give it a try.
The big advantage is that you don't have to compute the screening.

Best,
D.