Re: [Phonopy-users] Raman tensor calculation with electron-phonon coupling

[Atsushi T. <atz...@gm...>]

Hi,

Phonopy cannot compute electron-phonon interaction matrix elements.

Best regards,

Togo

On Fri, Sep 6, 2024 at 3:02 AM Hong Tang <tan...@gm...> wrote:

> Dear Phonopy experts,
>
> I know that if I use Quantum ESPRESSO, I can get phonon modes (or forces
> )  and the electron-phonon coupling constants, separately.
>
> Then I use Phonopy to calculate phonon dispersion (or band) and I can also
> get the eigenvectors of each phonon mode in the band.yaml file.
>
> My question is : can the phonon dispersion (or band) calculated by Phonopy
> include the electron-phonon coupling effect? If so, how to do it?
>
> Then , next, if I use Phonopy-Spectroscopy code to calculate the Raman
> tensors, can I include the electron-phonon coupling (or interaction) effect
> in the calculated Raman tensors?
>
> I appreciate your help very much!
>
> Best,
> Hong Tang
> Tulane University
>
>
>
>
>
>
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-- 
Atsushi Togo