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

 

[charng]

Hello Lepido,

Thank you for your question. The contributions of molecular orbitals (MOs) to the total density of states (DOS) can be calculated using various theoretical methods, such as density functional theory (DFT) or Hartree-Fock theory. These methods calculate the electronic structure and energy levels of a system based on the positions and interactions of the constituent atoms and their electrons.

The MOs themselves represent the distribution of electrons in space, and their contributions to the total DOS can be determined by analyzing the electron density within each orbital. This can be done using techniques such as Mulliken population analysis, which calculates the amount of electron density in each orbital, or Bader analysis, which divides the electron density into atomic basins and calculates the contribution from each atom.

The local density of states (LDOS) is related to the DOS, but it specifically refers to the electronic density at a particular point in space. The LDOS can be calculated for a given eigenstate by taking the square of the wavefunction for that state and multiplying it by the total DOS. This gives the LDOS at each point in space for that particular eigenstate.

I hope this helps answer your question. Best of luck with your research.

Best regards,