I am trying to figure out how density functional theory(DFT) decides the Fermi energy. As I understand, DFT could get the result of every orbital in the periodic system, then it could fulfill the valence electrons into these orbitals. After this process of fulfilling electrons, for metal, the HOMO(Highest Occupied Molecular Orbital) should be the Fermi energy, but for semiconductors, the Fermi energy could be in the bandgap.
My question is:
For semiconductors, how does DFT decide where the Fermi energy is?

  • 1
    $\begingroup$ Related, possible duplicate: mattermodeling.stackexchange.com/q/3505/7. Might be the one @TristanMaxson was referring to. $\endgroup$
    – Tyberius
    Jan 15, 2022 at 20:03
  • $\begingroup$ I’m voting to close this question to merge it with a near duplicate. $\endgroup$
    – Tyberius
    Jan 17, 2022 at 15:16


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