Yes, there is a difference between the siesta and tbtrans.
Siesta is a fully periodic calculation.
TBtrans is a semi-infinite calculation where one or more directions are
replaced by bulk electrodes. Additionally, TBtrans allows non-equilibrium
calculations.
These two systems are not equivalent a
Hello!
I was wondering what is the main difference between PDOS calculation in a
SIESTA vs TbTrans run.
If I have any molecule sandwiched between two gold electrodes, should the gold
electrode's PDOS remain the same or not?
Any further explanation would be appreciated and thank you!
EL-Abed
El
