[ase-users] Extension to the Siesta calculator

[Ask Hjorth Larsen]

For what it's worth, I'm over in the Korta building.  You are welcome
to drop by and we can discuss in person if there's anything.

Best regards
Ask

2016-06-20 12:36 GMT+02:00 Jens Jørgen Mortensen
<ase-users at listserv.fysik.dtu.dk>:
> 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".
> 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
>
>
>
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