[Wien] [SPAM?] Should the valence electrons configuration of charge transfer insulators be changed ?

[丁一凡]

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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