Density Functional Theory

DFT (technically DFA) is affected by self-interaction error, static correlation error, and the charge-transfer error

As put in tealeDFTExchangeSharing2022, the Kohn-Sham eigenvalues are not supposed to provide band gaps. Believing so leads to \(E_g\neq E_g^{KS}\) (the band-gap problem). In other words, it is a problem of wrong expectatons.

# “Autogenerated link references”