How does DFT handle degenerate eigenvectors?

In summary, Density Functional Theory (DFT) addresses degenerate eigenvectors by incorporating symmetry considerations and using methods like the generalized Kohn-Sham equations. When multiple eigenstates correspond to the same energy level, DFT can utilize symmetries to construct a linear combination of these states to form a unique, non-degenerate representation. Additionally, techniques such as the use of projection operators or enforcing constraints during the self-consistent field calculations can help manage degeneracy, ensuring accurate electronic structure predictions.
  • #1
Mart1234
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DFT and degeneracy
I have a question about how DFT (density functional theory) handles degenerate states. The Hamiltonian in DFT is a functional of the electron density defined via ##n(\mathbf{r})=\sum^N_{k=1}|\psi_k(\mathbf{r})|^2##. However, say I have a pair of degenerate states. Then any linear combination of these two states is also a solution to the Kohn-Sham equations and the electron density based on the above definition seems to be not well defined. How does DFT address this? Is there a constraint for degenerate states which picks a proper orientation?
 
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  • #2
Hm, each of the degenerate states has it's own density. E.g. if degeneracy is due to rotational degeneracy, as an example, psi might be a p orbital. As they are degenerate, the orbital can point in any direction and the corresponding electronic density will be concentrated along the same direction.
 
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