[Pw_forum] homo-lumo and conductance

[ambavale sagar]

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



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