Analyzing TDDFT-LRC spectrum using ypp

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Analyzing TDDFT-LRC spectrum using ypp

Post by nthiliniek » Thu Oct 12, 2023 4:21 pm

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 Ekanayake
PhD Candidate
Department of Chemistry
Queen's University
Kingston, ON K7L 3N6

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Davide Sangalli
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Re: Analyzing TDDFT-LRC spectrum using ypp

Post by Davide Sangalli » Thu Oct 12, 2023 10:20 pm

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.

Davide Sangalli, PhD
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre

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