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General Questions and Answers / Raman Spectra

« on: July 12, 2021, 16:14 »

Hello,

I am a summer student working on ab initio computation of Raman spectra -  I am new to QuantumATK.

I went through the documentation section and the theory outlined here:
https://docs.quantumatk.com/manual/Types/RamanSpectrum/RamanSpectrum.html

However, besides the theory itself, I have been wondering how the evaluation of the Raman tensor and the susceptibility derivatives has been implemented.

In particular, what interests me the most is how the susceptibility tensor is computed using the Kubo-Greenwood formula, i.e. how the momentum matrix elements are calculated (and how they are called by the rest of the code) and what broadening (gamma) is used, both of which were mentioned in the documentation: https://docs.quantumatk.com/manual/Types/OpticalSpectrum/OpticalSpectrum.html

Would it be possible at all to ask for some indication? I would be extremely happy if by any chance it would be possible to analyse some bit of the code related to this part of the implementation.

Thanks a lot, any help is very much appreciated!