% IMPORTANT: The following is UTF-8 encoded.  This means that in the presence
% of non-ASCII characters, it will not work with BibTeX 0.99 or older.
% Instead, you should use an up-to-date BibTeX implementation like “bibtex8” or
% “biber”.

@ARTICLE{Freimuth:910153,
      author       = {Freimuth, Frank and Blügel, Stefan and Mokrousov, Yuriy},
      title        = {{C}onstruction of the spectral function from noncommuting
                      spectral moment matrices},
      journal      = {Physical review / B},
      volume       = {106},
      number       = {4},
      issn         = {2469-9950},
      address      = {Woodbury, NY},
      publisher    = {Inst.},
      reportid     = {FZJ-2022-03640},
      pages        = {045135},
      year         = {2022},
      abstract     = {The LDA+U method is widely used to study the properties of
                      realistic solids with strong electron correlations. One of
                      its main shortcomings is that it does not provide direct
                      access to the temperature dependence of material properties
                      such as the magnetization, the magnetic anisotropy energy,
                      the Dzyaloshinskii-Moriya interaction, the anomalous Hall
                      conductivity, and the spin-orbit torque. While the method of
                      spectral moments allows us in principle to compute these
                      quantities directly at finite temperatures, the standard
                      two-pole approximation can be applied only to Hamiltonians
                      that are effectively of single-band type. We do a first step
                      to explore if the method of spectral moments may replace the
                      LDA+U method in first-principles calculations of correlated
                      solids with many bands in cases where the direct assessment
                      of the temperature dependence of equilibrium and response
                      functions is desired: The spectral moments of many-band
                      Hamiltonians of correlated electrons do not commute and
                      therefore they do not possess a system of common
                      eigenvectors. We show that nevertheless the spectral
                      function may be constructed from the spectral moments by
                      solving a system of coupled nonlinear equations.
                      Additionally, we show how to compute the anomalous Hall
                      conductivity of correlated electrons from this spectral
                      function. We demonstrate the method for the Hubbard-Rashba
                      model, where the standard two-pole approximation cannot be
                      applied because spin-orbit interaction (SOI) couples the
                      spin-up and the -down bands. In the quest for new quantum
                      states that arise from the combination of SOI and
                      correlation effects, the Hartree-Fock approximation is
                      frequently used to obtain a first approximation for the
                      phase diagram. We propose that using the many-band
                      generalization of the self-consistent moment method instead
                      of Hartree-Fock in such exploratory model calculations may
                      improve the accuracy significantly, while keeping the
                      computational burden low.},
      cin          = {IAS-1 / PGI-1 / JARA-FIT / JARA-HPC},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)PGI-1-20110106 /
                      $I:(DE-82)080009_20140620$ / $I:(DE-82)080012_20140620$},
      pnm          = {5211 - Topological Matter (POF4-521)},
      pid          = {G:(DE-HGF)POF4-5211},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000834359600002},
      doi          = {10.1103/PhysRevB.106.045135},
      url          = {https://juser.fz-juelich.de/record/910153},
}