March 29, 2024, 01:35:54 AM
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Topic: Individual contributions of molecular orbitals to the total density of states  (Read 4736 times)

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Offline lepido

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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

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