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GGA/LDA+U method

Posted: Fri Jul 23, 2010 2:59 am
by apple
hi,
Is the GGA(LDA)+U method applicable only to systems with partially filled d or f electrons? What about the systems with fully filled d or f orbitals? Could someone please explain.
Thanks.

GGA/LDA+U method

Posted: Fri Jul 23, 2010 8:20 am
by boris
Hi

I see no reason why the DFT+U approximation could not be applied to fully filled d or f orbitals. Why should it work only with partially filled orbitals ?