[DFTB-Plus-User] Electric Field with Point Charges

[daniele selli]

Hi Ben,

I guess you already told me what I wanted to know.
My concern was weather or not the self-interaction energy (and forces)
where added
to the energy (and forces) between the point charges and the atoms.
But, as you said, the self-interaction is not included, so essentially
there is no Madelung potential.

Thank you again,
Kind Regards

Daniele

2018-07-12 21:54 GMT+02:00 Ben Hourahine <benjamin.hourahine at strath.ac.uk>:

> Hello Daniele,
>
> The charges are either bare charges with 1/r potentials, or have a
> surrounding envelope which softens the interaction. The total energy for
> the interaction between the point charges and the atom charges is
> evaluated, but the energy for the interaction between the point charges is
> not included.
>
> Could you clarify what else you need to know regarding the charges?
>
> Regards
> Ben
>
> On 05/07/18 17:58, daniele selli wrote:
>
> Dear DFTB+ Users,
>
> I am writing to know how is the potential that is used when external
> point charges (external electric field) are interacting with a certain
> system.
> In other words, how are point charges considered in the calculation?
>
> Thank you.
>
> Best Regards,
>
> Daniele Selli
>
>
> _______________________________________________
> DFTB-Plus-User mailing listDFTB-Plus-User at mailman.zfn.uni-bremen.dehttps://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user
>
>
> --
>       Dr. B. Hourahine, SUPA, Department of Physics,
>     University of Strathclyde, John Anderson Building,
>             107 Rottenrow, Glasgow G4 0NG, UK.
>     +44 141 548 2325, benjamin.hourahine at strath.ac.uk
>
> 2013/4 THE Awards Entrepreneurial University of the Year
>       2012/13 THE Awards UK University of the Year
>
>    The University of Strathclyde is a charitable body,
>         registered in Scotland, number SC015263
>
>
> _______________________________________________
> DFTB-Plus-User mailing list
> DFTB-Plus-User at mailman.zfn.uni-bremen.de
> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20180713/08b67689/attachment.htm>