Individual contributions of molecular orbitals to the total density of states

[lepido]

Hi,
I have a question regarding the contribution of some molecular orbitals (e.g HOMO, LUMO) to the total density of states of a two-probe system.

How exactly are the contributions of the MO ( that look similar to the DOS plots ) calculated, do they have something to do with the local density of states?

Is there a possibility to calculate the dos for a given eigenstate?

Thank you for any help,
Lepido

 

[marlon]

Hi,

Is there a possibility to calculate the dos for a given eigenstate?

Thank you for any help,
Lepido

Yes you can. When you calculate the PDOS based upon the principal (n) and magnetic quantumnumbers (l and m_z). The procedure depends upon the software that you use though.

marlon