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

[Ben Hourahine]

Hello Daniele,

the forces on the point charges from the atomic charges is available,
but not forces between point charges or their contribution to the
Madelung energy.

The electrostatic potential from the charges is available at the
classical charge locations, so the charge-charge energy could be
evaluated in principle. If you do need this, put in a feature request at
the github repository.

Regards

Ben


On 13/07/18 08:40, daniele selli wrote:
> 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
> <mailto: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
>>
>>
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>
>     -- 
>           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
>     <mailto: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
>
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-- 
      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

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