The ABINIT Users Mailing List ( CLOSED )

["Luke Wang" <lukewl@gmail.com>]

Dear Prof. Xavier Gonze,

Thanks for your kind reply.

I have another question here. If the supercell of the charged system
is large enough that the uniform background charge has little
influence, do the band structure and optical properties calculated
from DFT and DFPT in ABINIT have some physical meaning? Do these
properties reflect the influence of charge transfer?

Best regards,
Luke


2007/6/12, Xavier Gonze <gonze@pcpm.ucl.ac.be>:
> On 11 Jun 2007, at 19:06, lukewl@gmail.com wrote:
>
> > Dear forum,
> >     I want to calculate the optical properties of some charged
> > nanowires within DFT or DFPT in order to simulate the influence of
> > charge transfer. Does my idea reasonable and does ABINIT capable of
> > this?
> >     In fact, I do not have any idea how ABINIT dealt with charged
> > systems. Does ABINIT compensate the charge and make the supercell
> > neutral?
>
> At present, there is simply a uniform background that compensates for
> the extra charge ...
>
> Soon there should be a Poisson solver for the 1D periodic geometry,
> like the Poisson solver that
> already exists for finite systems. But I think the total energy of
> charged nanowires (finite charge for finite
> nanowire length) diverges (logarithmically, likely). So, I am not
> sure what you can expect ...
>
> Best,
> Xavier