Homo/Lumo in transiesta

After obtaining the T(E), I-V spectra, I would like to know how to extract the Homo, Lumo energies in Transiesta calculation,
how can we calculate the charge density also?

Thank you for help

Hello Hanan,

I also want to know how to locate HOMO - LUMO in PDOS and DOS after Transiesta Calculations.
If you got your answer the please suggest me a better way to do it.


You can’t locate a HOMO/LUMO since the states are spread out and connected to the infinite electrodes. What you can do is locate peaks in the PDOS after a tbtrans calculation. These will give you details related to the “eigenstates” of the molecules in the junction.
So the best idea would be to compare peaks for PDOS for the molecule with the lone molecule. Find the similarities and things like that.