[DFTB-Plus-User] Compute electrostatic potential with NEGF

Gabriele Penazzi penazzi at uni-bremen.de
Sat Oct 29 15:41:10 CEST 2016


Hi Andrea,

yes, you can do a non transport calculation with the real space Poisson 
solver, I did the same for the same reason. Whether you can simulate 
your system or not, however, may depend on the boundary conditions you 
want to impose. For example, all periodic does not work if I remember 
right, but for a 1D system you should be able to set up a well defined 
calculation.

Gabriele


On 10/28/2016 10:51 PM, Andrea Pedrielli wrote:
> Hi users,
> I need to compute the electrostatic potential produced by the charge 
> density from a dftb+ calculation. I know that there is no possibility 
> using dftb+, but I have seen that in the NEGF package there is a 
> Poisson solver. In particular I have to compute the inner and the 
> outer potential of a carbon nanotube, so a 1D object. Can I use a NEGF 
> package for a non-transport calculation with the aim of extract the 
> electrostatic potential? I underline that I need the potential due to 
> the total charge density+nuclei and Mulliken charges are not suitable 
> for my purpose.
>
> Thank you in advance,
>
> Andrea
>
>
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-- 
Dr. Gabriele Penazzi
BCCMS - University of Bremen

http://www.bccms.uni-bremen.de/
http://sites.google.com/site/gabrielepenazzi/

phone: +49 (0) 421 218 9328
fax: +49 (0) 421 218 4764

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