[Pw_forum] Charged systems calculation

Nicola Marzari marzari at MIT.EDU
Mon Jun 26 14:25:38 CEST 2006

1) have a look at papers on charged systems, from the Makov-Payne PRB 
1995 to the PRLs et al from Peter Schulz (including one in the last month)

2) charging is a different problem than polarizing. Understanding where
an extra electron would go in a contacted nanotube is complicate, and
it is not evident to me that GGAs would give a correct answer. 
Polarization by an external field is much simpler (see e.g. PRL 2006
from our group.

3) for transport and quantum-espresso, have a look at the various
papers by Calzolari, Nardelli, ourselves, and the 
www.wannier-transport.org (and www.wannier.org) websites.

My advice would be to master one of these topics (1, 2 or 3) before
trying to combine all of them together.


sir_puding at tut.by wrote:
> Hi, All.
> Maybe this is an rtfm-question, then sorry.
> How can i calculate electronic structure of such charged system:
> 1. in general system in neutral, for example this it nanotube (closed)
> 2. we charge it by adding additional electrons from substrate/contacts
> or other (for example polarize it by an external field. Field
> emission)...
> Then i want to calculate the conductance of this system.
> Maybe someone know the way how to do this with espresso?
> Sergey.
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

Prof Nicola Marzari   Department of Materials Science and Engineering
13-5066   MIT   77 Massachusetts Avenue   Cambridge MA 02139-4307 USA
tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu

More information about the users mailing list