[DFTB-Plus-User] electron phonon interaction and matrix derivative

[Gabriele Penazzi]

Hi Dirk,

I assume you are speaking about the formulation as used for example for
IETS spectra in molecular junctions.

I don't think that is is supported in the current version, even though
there may be ongoing work on that.

Some time ago I wanted to calculate the coupling matrices for some
molecules, and I did some scripting to help on that.
It worked only on molecules (or in Gamma, for bulk), and I would guess it
won't run without hassle
with the new versions of DFTB+ because it has been written 3 or 4 years ago
and never used again, but maybe
if that's what you need, you can use it as inspiration. It's public domain:
https://bitbucket.org/gpenazzi/dftbtools (lok in elcoupl,py).

It has also the ASE package (Atomic Simulation Environment) as a
requirement.


2018-05-25 11:27 GMT+02:00 Dirk Ziemann <dirk.ziemann at physik.hu-berlin.de>:

> Dear all,
>
> I am interested in the electron phonon interaction like it is performed
> in the negf version and described in the corresponding papers.
>
> Is it possible to get the coupling matrix in dependence on the single
> particle states and phonon modes out of the negf version? Or is it
> possible to get the matrix derivative of the overlap/hamiltonian with
> respect to x/y/z direction? or something similar to simply create the
> coupling by "hand"?
>
> Thank you very much and best wishes
>
> dirk
>
>
> p.s. I posted this question some time ago, but it was never answered.
> because I am still interested in this topic I want to ask this again.
>
> --
> Dirk Ziemann
> Humboldt Universität zu Berlin, Institut für Physik
>
>
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-- 

-- 
Gabriele Penazzi
mobile: +45 51894907
skype: gabriele.penazzi
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