The ABINIT Users Mailing List ( CLOSED )

[George Abadir <georgea@ece.ubc.ca>]

Dear Jean-Christophe,
                                  Thank you very much for your reply. I 
am aware of the VDW problems with DFT. The point is that I need an 
accurate bandstructure for the CNT. As far as I understand, the GW 
approximation can do that and it is included in ABINIT. Could you guide 
me to other packages that can perform the calculations within the GW 
approximation for my problem? If not,  can ABINIT in principle do the 
calculations may be at a large computational cost? Or will the size of 
the supercell be prohibitive in your opinion?
                                 Thanks alot for your help,
Regards,
George

Jean-Christophe Charlier wrote:

> Dear George,
>
> ABINIT is probably not the best code to investigate amino
> acids adsorbed on carbon nanotubes because your simulation
> will need a large supercell and lot's of vacuum in order to
> avoid the interaction between the repeated images.
> DFT codes based on localized basis sets (and not plane-waves
> like ABINIT) for the expansion of the wavefunctions are probably
> more appropriate (i.e. Siesta, Gaussian, ...).
>
> In addition, DFT has some problem to accurately describe weak
> interactions such as VdW that you should observe when an amino
> acid is adsorbed at the surface of a nanotube.
>
>     Regards,   
>
>                 Jean-Christophe
>
> On 25 Oct 2007, at 06:12, georgea@ece.ubc.ca wrote:
>
> > Hi all,
> >        I am a new user to ABINIT. My goal is to perform simulations  
> > of amino acids adsorbed on carbon nanotubes. My question is: can  
> > ABINIT perform such simulations to get the electronic properties of  
> > the nanotube after the adsorption of the amino acid? If so, is  there 
> > a way to visualize my input structure after building the  input file 
> > and before actually performing the simulations?
> >        And if not, are there other tools that can do it and have the
> > GW approximation?
> >        Thanks alot,
> > Regards,
> > George