| Re: Charged System calculation ( No.1 )|
- Date: 2006/11/29 14:31
- Name: T.Ozaki
All the Coulomb interactions including the Madelung contribution are
properly taken into account for the charged system, while the back
ground charge is introduced for charge compensation.
Also, it is noted that the the Madelung contribution is not directly
evaluated in OpenMX, since the neutral atom potential scheme is
introduced by rearrangement of the energy contributions instead of
the Madelung contribution.