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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?