As we all know, DFT deals with the system in the ground state. When dealing 
with the charge transfer insulator system, can I modify the valence electronic 
configuration after initialization and before SCF and EELS (Electron Energy 
Loss Spectroscopy) calculations ?


The Cu-based high temperature superconducting (HTSC) oxides are known to be 
insulators of a charge-transfer type, with the charge-transfer (CT) gap 
originating from the energy difference between the O(2p) and the Cu(3dx2-y2) 
orbitals. Before calculating EELS of Cu-based HTSC oxides, will it make the 
result reasonable if their valence electron configuration is changed ? For 
example, we remove one oxygen 2p electron and add one electron in Cu 3d orbit. 
Just like the treatment of core hole effect. For a ??core-hole?? calculation we 
will edit super.inc and remove one core electron from the desired atom and 
state (1s or 2p, ...). Then we add the missing electron either in super.inm 
(background charge) or super.in2 (add it to the valence electrons).


This problem haunts me for several weeks, and my question is still unsolved 
after consulting the previous mailing list. Any comment(s) would be highly 
appreciated. Thanks in advance!
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