Dear all,
I am studying ballistic conductance through a molecule attached to Al
electrode. The k-pt grid used for scf calculation of scattering region made of
molecule and few layers of electrode, is 2 2 10 1 1 1. I want to see effect of
HOMO-LUMO levels of molecule on transmission. Is it sensible to find HOMO-LUMO
levels of molecule using separate calculation of isolated molecule with gamma
point? How about bandstructure that I got from 20 k-pt calculation of
scattering region periodic in z-direction?
Thank you..
Sagar Ambavale
PhD student
M.S. University of Baroda
India
Explore and discover exciting holidays and getaways with Yahoo! India
Travel http://in.travel.yahoo.com/
-------------- next part --------------
An HTML attachment was scrubbed...
URL:
http://www.democritos.it/pipermail/pw_forum/attachments/20090612/5796f8ac/attachment.htm
