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

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