[Pw_forum] Tight Binding (TB) model up to n nearest neighbours

[Stefano Baroni]

molecular dynamics? SB

On Mar 18, 2010, at 8:13 PM, Elie Moujaes wrote:

> Dear all,
>  
> I calculated the band structure of graphene using a TB model using the Wannier90 package. Results are pretty good. But I am interested in calculating the band structure using a semi empirical TB model where one can input the number of nearest neighbours like 3 nearest neighbours, 6 nearest neighbours , 3 next next nearest neighbours,.....for graphene. Is there a package to do that in QE or does it need to be implemented. Would md (molecular dynamics) perform that?
>  
> Regards
>  
>  
> Elie Moujaes
> University of Nottingham
> NG7 2RD
> Nottingham
> UK
> 
> Do you want a Hotmail account? Sign-up now - Free _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - Trieste
http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)

La morale est une logique de l'action comme la logique est une morale de la pensée - Jean Piaget

Please, if possible, don't  send me MS Word or PowerPoint attachments
Why? See:  http://www.gnu.org/philosophy/no-word-attachments.html







-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20100318/5082e7e5/attachment.html>