How does DFT handle degenerate eigenvectors?

Join the discussion
Ask a follow-up here, or get your own question answered by working scientists, mathematicians and engineers — people, not an autocomplete.
Real named experts · corrections over time · the nuance an AI answer skips
1 reply · 3K views
Mart1234
Messages
6
Reaction score
0
TL;DR
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?
 
Physics news on Phys.org
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.