The ABINIT Users Mailing List ( CLOSED )

[Adam Sorini <asorini@gmail.com>]

Hi Dylan,

 I think this is not a typical application of abinit. I say this because abinit is built for crystal lattices which contain atoms and the potential of the system is due to the atoms. The number of electrons in the system is determined from the specific atomic pseudopotentials. These are all basic inputs to the abinit code, so to try and run abinit with no atoms and no lattice might be difficult. 
 
 Also, I think posting to the mailing list is frowned upon since there is a discussion forum on the abinit website now. 

 Cheers,

Adam

On Wed, Apr 21, 2010 at 11:52 AM, Dylan Gorman <dgorman@berkeley.edu> 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

-- 
Adam Sorini
Post Doctoral Scholar
Stanford Institute for Materials and Energy Science (SIMES)
SLAC National Accelerator Center
2575 Sand Hill Rd., MS 69
Menlo Park, CA 94025
asorini@stanford.edu