Individual contributions of molecular orbitals to the total density of states

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SUMMARY

The discussion centers on calculating the contributions of molecular orbitals, specifically the Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO), to the total density of states (DOS) in a two-probe system. Participants confirm that the partial density of states (PDOS) can be computed based on principal quantum numbers (n) and magnetic quantum numbers (l and m_z). The calculation method varies depending on the software utilized for the analysis.

PREREQUISITES
  • Understanding of molecular orbitals (HOMO and LUMO)
  • Knowledge of density of states (DOS) and partial density of states (PDOS)
  • Familiarity with quantum numbers (principal, magnetic)
  • Experience with computational chemistry software for DOS calculations
NEXT STEPS
  • Research methods for calculating partial density of states (PDOS) using specific software tools
  • Explore the relationship between local density of states (LDOS) and total density of states (DOS)
  • Learn about the role of quantum numbers in molecular orbital theory
  • Investigate computational techniques for analyzing two-probe systems in quantum chemistry
USEFUL FOR

Researchers in computational chemistry, physicists studying molecular systems, and anyone involved in the analysis of electronic properties of materials.

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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lepido said:
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
 
Last edited:

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