Relation between MPSH and PDOS on molecule?

[Jin-Kyu Choi]

Dear all,

I would like to ask about how to understand the relation between MPSH and PDOS (projected density of states) on molecule of two probe system (electrode-molecule-electrode).

I have performed the calculation on dithiolbenzene molecule in gold electrode junction.

I compared the MPSH and PDOS on the molecule. Please refer to the Figure.

The thing that I have difficulty to understand is that the difference between them.
Especially, in the range of energy from 0 eV to 2 eV, there is no MPSH but DOS is.
How can this be understood?
No orbital state but DOS...?

Is it OK to think that existence of PDOS on molecule in 0~2 eV is from broadening of state related to the self-energy?

I would like to ask to give me some comment to understand it physically and theoretically.

Thank you very much.

[Anders Blom]

Yes, this is due to hybridization and broadening. The MPSH and PDOS are also quite different in the sense that the MPSH measures the localized states, while I believe that if you plot the LDOS at the Fermi level you will see that there is a very extended state there.