[Pw_forum] ewald

Stefano de Gironcoli degironc at sissa.it
Wed Apr 23 13:03:00 CEST 2008


ali kazempoor wrote:
> Dear all
> I have two question?
> 1-the contribution of ion-ion interaction is only
> participate in ewald energy or not?because in
> calculation of isolated atom energy ,we see that the
> ewald energy is not equal to 0.
>   
it is the electrostatic energy per cell of an infinite array of  ionic
point charges in an uniform compensating background...
> 2-ono electron energy is only kinetic energy or not?
>   
kinetic energy + local and non-local external potential. ...
that is the one electron operators in the system.

regards,
  stefano
> thanks
>
>
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