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
Moderators: Global Moderator, Moderator
-
apple
- Jr. Member
- Posts: 99
- Joined: Tue Feb 16, 2010 7:09 pm
GGA/LDA+U method
Last edited by apple on Fri Jul 23, 2010 2:59 am, edited 1 time in total.
-
boris
- Full Member
- Posts: 106
- Joined: Wed Jan 16, 2008 1:27 pm
- License Nr.: 567
- Location: France
GGA/LDA+U method
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 ?
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 ?
Last edited by boris on Fri Jul 23, 2010 8:20 am, edited 1 time in total.