The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <gonze@pcpm.ucl.ac.be>]

Dear Kykintas Tamulis,

Vykintas Tamulis wrote:
> Dear Abinitioners,
>
> Would you please to inform us do your ABINIT program working according
> simple plane waves method or it is realized ortogonalizised plane waves
> algorithm? By which method there are included inner shells electrons?

The basic methodology of ABINIT is quite standard :
plane wave + pseudopotentials.
You can consult :
M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos,
Rev. Mod. Phys. 64, 1045-1097 (1992).
Inner shell electrons are not treated explicitely.

The Projector Augmented Wave approach (of P. Bloechl)
is under implementation,
by the group of G. Zerah, F. Jollet, M. Torrent ... at CEA Bruyères.
In that method, explicit treatment of inner shells is possible.

Good reading,
Xavier Gonze