Questions tagged [self-interaction]

For questions about the self-interaction error introduced in many approximate DFT functionals.

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DFT+U: localizing electrons on combination of atomic orbitals

TLDR: DFT+U is a cheap scheme to help localize electrons on atomic orbitals by penalizing fractional occupancies of such orbitals. However, when one tries to localize an electron/hole on an atomic ...
Barbaud Julien's user avatar