Dear All
I have some questions about LDA+U nature. Does U treate like a? perturbation( I
know that GW( many body peturbation method) is modified version of LDA+U? if
yes why we are allowed to take U=0,1,2,........ up to large values? and why we
solve system self-consistent?
Does U comute with KS-hamiltonian in every U values? I mean? does the order of
states remains intact with respect to LDA or they can change?
and final question:
What is the effect of U on
1-empty states in conduction band? (with d-character)
2-half filled states in conduction band(with d-character)
3-filled- states in conduction band (with d-character)
Thanks a lot
Ali Kazempour
Fritz-Haber-Institut fax : ++49-30-8413 4701
der Max-Planck-Gesellschaft
Faradayweg 4-6 e-mail: kazempou at fhi-berlin.mpg.de
D-14 195 Berlin-Dahlem / German
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