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

Andrea Pedrielli andrea.pedrielli at unitn.it
Sat Oct 29 23:55:31 CEST 2016

Thank you Gabriele,
If I could, I would ask you another thing. I read in the online tutorial on
silicon nanowire that the charge density is expanded in s spherical
orbitals weighted with Mullen charges. Part of my interest in compute
charge density and potential is take into account the charge density
between the atoms, due to the bonds. If the charge density is expanded in
s-like orbitals the charge density between the atoms (for example in a
nanotube) is still well described?


Il sabato 29 ottobre 2016, Gabriele Penazzi <penazzi at uni-bremen.de> ha

> 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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