Questions tagged [self-interaction]
For questions about the self-interaction error introduced in many approximate DFT functionals.
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What's the physics contained in the exchange-correlation functional in the framework of KS-DFT?
This question is inspired by this post. In the Kohn-Sham framework of density functional theory, the total energy is expressed as:
$$E=E_{kin}^{non}+E_{ext}+E_{H}+E_{xc}$$
in which
The first term is ...
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Can DFT be 'exact' in the limit of the uniform electron gas?
I was wondering if DFT (or specifically, LDA ?) can be exact in the limit of the homogeneous electron gas? In that case, shouldn't the self-interaction error perfectly cancel out? I realise that such ...
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Is there a relation between self-interaction errors and integer-discontinuities in Kohn-Sham-DFT?
I am wondering whether or not self-interaction error and integer-discontinuity in Kohn-Sham density functionals, are related to each other?
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Hartree-Fock density vs Kohn-Sham density
Hartree-Fock density is free of self-interaction but lacks electron correlation effects, while the density from KS-DFT (using an xc functional or potential, both which are explicitly density-dependent ...
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