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

Andrea Pedrielli andrea.pedrielli at unitn.it
Fri Oct 28 22:51:01 CEST 2016

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,

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20161028/6009a2ba/attachment.html>

More information about the DFTB-Plus-User mailing list