To my knowledge, the closest you can come is the LDA 1/2 method, and/or LDA (or GGA) +U. These are related to what is called the "Slater-Janak transition state approach", although not many people use it. My group found it useful for VXPS spectra of some lanthanides, see DOI: 10.1103/PhysRevMaterials.2.025001.
However, I am not sure that this is appropriate for EELS, unless you are using low energy electrons (e.g. 1-100 eV). For standard core-loss EELS the changes when using a Slater approach are so large that they will probably swamp these effects. Also important for conventional EELS are standard channelling issues -- to my knowledge no code currently can correctly include both the dynamical diffraction terms and the solid-state transition terms with full rigor. On Sun, Nov 17, 2019 at 7:59 AM 丁一凡 <yfding0...@foxmail.com> wrote: > 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! > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > > https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=FNBOlFHjZKxWOUE7JbFz8Euj1d26nwaUGP96FSpj_v8&s=qvSVWjM2sFOW6misH9dhI-lUUqKZmN2Ux2Xawt-pD3k&e= > SEARCH the MAILING-LIST at: > https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=FNBOlFHjZKxWOUE7JbFz8Euj1d26nwaUGP96FSpj_v8&s=go40WrwaP622LVcgRSe_KrfAwQdcBNY6aynFxWuswYo&e= > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu Corrosion in 4D: www.numis.northwestern.edu/MURI Co-Editor, Acta Cryst A "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi
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