The ABINIT Users Mailing List ( CLOSED )

[Dylan Gorman <dgorman@berkeley.edu>]

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