The ABINIT Users Mailing List ( CLOSED )

[Martin Häufel <martin.haeufel@googlemail.com>]

Dear Dylan,

you can try nextnano (www.nextnano.de) which is developed by some 
members of my group at WSI, especially by Stefan Birner. As you are 
dealing with a mesoscopic system, this might be the tool you are looking 
for.

If you have any questions about nextnano, feel free to contact Stefan 
(stefan.birner@nextnano.de) or me.

Best regards,
Martin Haeufel

TU Munich, WSI (T33)
www.wsi.tum.de

On nextnano:

http://www.nextnano.de/nextnano3/

http://www.wsi.tum.de/Research/VoglgroupT33/AreasofResearch/nextnano/tabid/120/Default.aspx

On 21.04.2010 20:52, Dylan Gorman wrote:
> Hi Folks,
>
> I'm pretty new to DFT and ABINIT, so please forgive a probably naive
> question--nevertheless, I haven't been able to find the answer with a
> fair bit of googling.
>
> The problem I'm trying to solve using ABINIT is this: I have a
> mesoscopic electric potential well for which I want to know the total
> energy of all the electrons in the well. I don't care at all about atoms
> in the lattice, so the system really is just electrons sitting in a
> potential.
>
> The problem is: I don't want to fix the number of electrons in the
> system. I would like to fix just the chemical potential of the system,
> and have ABINIT then produce the electron density \rho and the total
> energy of the system. In fact, the number of electrons will certainly
> change as the electric potential changes.
>
> Is this something that's possible to do within the framework of ABINIT,
> or possibly another DFT package? If there's not a straightforward way to
> do it, could someone direct me to a publication which addresses a
> problem like this?
>
> Thanks!
> Dylan Gorman