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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