Dear Ran;
Up to my knowledge the the transmission of phonons are done by solving the
vibrational dynamics of the system where generally equations of motion are
written using the harmonic approximation.
In this case the dominant parameters are the bonding strength constant
between the two atomic sites.
However, in Kwant we use the discretized Schrodinger equation where the
dominant parameters are the on-site energy and hopping.
So it appears to me that those approaches are some how not similar in terms
of constants to provide to kwant and equations.
Finaly the kwant developer might have clear answer to you.
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Le ven. 10 juil. 2020 à 20:35, Ran Mutc
Dear Adel,
For clarity, let me explain what I'd like to perform, via this paper: https://arxiv.org/pdf/0802.2761.pdf
What I'd like to calculate is the transmission of phonons, e.g. please see right subfigure of Fig. 1 in the paper. My plan is to calculate the Caroli formula (Eq. 57) in which the self energies and Green's functions are of phonons.
For example, rather than calculating the electron Green's function as G=[EI-H-sigma_L(E)-sigma_R(E)]^-1 I need to calculate the phonon Green's function as G=[w^2*I-K-sigma_L(w)-sigma_R(w)]^-1. Here K is the dynamical matrix, please see Eq. (2) in the paper above. I guess I'd need the surface Green's functions to calculate the self energies.
My question is whether doing all these is possible in Kwant or not? I tried to search the mail-list but couldn't encounter with anyone done that. So I thought maybe it is not doable at all and wanted to ask.
Would it be possible to calculate the transmission of phonons in Kwant by this way or any other?
Best, Ran