The ABINIT Users Mailing List ( CLOSED )

[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