example of projected transmission
I'm trying to calculate the molecular projected transmission from tbtrans. But I'm not quite understand the statement
'One important aspect of projection is that the self-energies that are to be projected must be fully located on the projection region.'
I think it needs to be more specific in details. It will be better if there are some examples on molecular orbital projected transmission so we can learn to follow.
It seems that I have to extend the 'molecule' to the whole device region (which includes some metal atoms on both sides) to fulfill this requirement. Except that, the code exit with message like
'Left.M.HOMO
Region (109): Orbitals
[ 478 -- 586 ]
Region (162):
[ 244 -- 405 ]
The scattering states are not fully encapsulated on a left projection. This is not allowed. '
Do the orbitals in region 1 have to cover the 162 orbitals in region 2? How does the code determine region 2?
Thank you!
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