[DFTB-Plus-User] Is there any parameter set including gold (Au)?

[Pu ZHANG]

Thanks, Bálint!

Later I found there were people looking for gold parameters before. I
understand the situation. Also the parameters in the article I mentioned
are publicly accessible, but in Hotbit format. The conversion to DFTB+
compatible ones was discussed here. I don't know if anyone managed that.

By the way, by accident I notice Hotbit has the function of linear response
calculation. Is that something similar to the TD-DFTB to be released in
DFTB+?

Best regards, Pu Zhang
--
Postdoc
The group of Structured Electromagnetic Materials
Department of Photonics Engineering
Technical University of Denmark
Ørsteds Plads, Building 345v, 166
2800, Kgs. Lyngby
E-mail: puzha at fotonik.dtu.dk
Homepage: http://www.dtu.dk/Service/Telefonbog/Person?id=91944&tab=0
Phone: 45 25 36 43
Fax: 45 93 65 81

On Wed, Sep 24, 2014 at 4:55 PM, Bálint Aradi <aradi at uni-bremen.de> wrote:

> >
> > I came across some papers dealing with gold clusters by DFTB codes like
> > DFTB+. However I couldn't find any parameter set including gold. Do you
> > have any clue?
>
> We do not have parameters for that so far. Having proper gold
> parameterization, especially if used for optimization purposes, is
> somewhat challenging. We are also working on that, however, I am not
> sure, when it will be published/released.
>
> You may contact the autors of the papers you've found directly and ask
> for the parametrization data.
>
>   Best regards,
>
>   Bálint
>
> --
> Dr. Bálint Aradi
> Bremen Center for Computational Materials Science, University of Bremen
> http://www.bccms.uni-bremen.de/cms/people/b_aradi/
>
>
>
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