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@ARTICLE{Freimuth:1025376,
      author       = {Freimuth, Frank and Blügel, Stefan and Mokrousov, Yuriy},
      title        = {{B}and gaps of insulators from moment-functional-based
                      spectral density functional theory},
      journal      = {Physical review / B},
      volume       = {108},
      number       = {16},
      issn         = {2469-9950},
      address      = {Woodbury, NY},
      publisher    = {Inst.},
      reportid     = {FZJ-2024-02839},
      pages        = {165137},
      year         = {2023},
      abstract     = {Within the method of spectral moments it is possible to
                      construct the spectral function of a many-electron system
                      from the first 2P spectral moments (P=1,2,3,⋯). The case
                      P=1 corresponds to standard Kohn-Sham density functional
                      theory (KS-DFT). Taking P>1 allows us to consider additional
                      important properties of the uniform electron gas (UEG) in
                      the construction of suitable moment potentials for
                      moment-functional-based spectral density functional theory
                      (MFbSDFT). For example, the quasiparticle renormalization
                      factor Z, which is not explicitly considered in KS-DFT, can
                      be included easily. In the four-pole approximation of the
                      spectral function of the UEG (corresponding to P=4) we can
                      reproduce the momentum distribution, the second spectral
                      moment, and the charge response acceptably well, while a
                      treatment of the UEG by KS-DFT reproduces from these
                      properties only the charge response. For weakly and
                      moderately correlated systems we can reproduce the most
                      important aspects of the four-pole approximation by an
                      optimized two-pole model, which leaves out the low-energy
                      satellite band. From the optimized two-pole model we extract
                      parameter-free universal moment potentials for MFbSDFT,
                      which improve the description of the band gaps in Si, SiC,
                      BN, MgO, CaO, and ZnO significantly.},
      cin          = {IAS-1 / PGI-1},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)PGI-1-20110106},
      pnm          = {5211 - Topological Matter (POF4-521) / DFG project
                      444844585 - Statische und dynamische Kopplung von Gitter-
                      und elektronischen Freiheitsgraden in magnetisch geordneten
                      Übergangsmetalldichalkogenieden (B06) (444844585) / 3D
                      MAGiC - Three-dimensional magnetization textures: Discovery
                      and control on the nanoscale (856538) / SFB 1238 C01 -
                      Strukturinversionsasymmetrische Materie und
                      Spin-Orbit-Phänomene mittels ab initio (C01) (319898210) /
                      DFG project 448880005 - Ab-Initio Entdeckung topologischer
                      magnetischer Hochtemperaturmaterialien (448880005)},
      pid          = {G:(DE-HGF)POF4-5211 / G:(GEPRIS)444844585 /
                      G:(EU-Grant)856538 / G:(GEPRIS)319898210 /
                      G:(GEPRIS)448880005},
      typ          = {PUB:(DE-HGF)16},
      doi          = {10.1103/PhysRevB.108.165137},
      url          = {https://juser.fz-juelich.de/record/1025376},
}