[ase-users] Extension to the Siesta calculator

[Jens Jørgen Mortensen]

On 06/16/2016 05:13 PM, marc via ase-users wrote:
> Dear ASE developers,
>
> We are a group of researchers at the university of the Basque country. We are
> currently developing a new efficient ab-initio program called"mbpt-lcao" <http://mbpt-domiprod.wikidot.com/>.
> The implementation of Time Dependent Density Functional Theory (TDDFT) in
> the linear response regime realized by Dr. Peter Koval in collaboration with
> Prof. Dietrich Foerster (University of Bordeaux) and Dr. Daniel Sánchez-portal,
> uses the locality of atomic orbitals to expand the wave functions and employs
> the results of the DFT code Siesta, allowing the study of the optical response
> of systems up to thousand of atoms.
>
> Since the release with the new version of the siesta calculator of ASE by
> Mads Engelund (one of our collaborators), it became much easier for us to
> implement an extension of this calculator using our program in order to
> calculate the polarizability (among other quantities) of molecules using
> TDDFT. We would like to make this extension of the siesta calculator
> publicly available.

You are very welcome to extend the Siesta interface.  I would suggest 
that you discuss the best way to do that with Mads, create a merge 
request and then we can continue the discussion from there.

Here is how to contribute:

     https://wiki.fysik.dtu.dk/ase/development/contribute.html

or just ask Mads.

Jens Jørgen

> Hoping to hear from you soon,
> Marc Barbry
>
>
> _______________________________________________
> ase-users mailing list
> ase-users at listserv.fysik.dtu.dk
> https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://listserv.fysik.dtu.dk/pipermail/ase-users/attachments/20160620/ed7d1759/attachment.html>