Questions tagged [self-interaction]

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

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12
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1answer
157 views

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 ...
17
votes
1answer
325 views

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 ...
7
votes
1answer
70 views

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?
15
votes
2answers
482 views

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 ...