[Pw_forum] LDA+U character

[ali kazempour]

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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