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 pens?e - 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://www.democritos.it/pipermail/pw_forum/attachments/20100318/5082e7e5/attachment.htm
