[Pw_forum] Charged systems calculation

[Nicola Marzari]

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.

				nicola




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.
> 
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Prof Nicola Marzari   Department of Materials Science and Engineering
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