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

[Elie Moujaes]

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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