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@ARTICLE{Friedrich:910284,
      author       = {Friedrich, Christoph and Blügel, Stefan and Nabok,
                      Dmitrii},
      title        = {{Q}uasiparticle {S}elf-{C}onsistent {GW} {S}tudy of
                      {S}imple {M}etals},
      journal      = {Nanomaterials},
      volume       = {12},
      number       = {20},
      issn         = {2079-4991},
      address      = {Basel},
      publisher    = {MDPI},
      reportid     = {FZJ-2022-03726},
      pages        = {3660 -},
      year         = {2022},
      abstract     = {The GW method is a standard method to calculate the
                      electronic band structure from first principles. It has been
                      applied to a large variety of semiconductors and insulators
                      but less often to metallic systems, in particular, with
                      respect to a self-consistent employment of the method. In
                      this work, we take a look at all-electron quasiparticle
                      self-consistent GW (QSGW) calculations for simple metals
                      (alkali and alkaline earth metals) based on the
                      full-potential linearized augmented-plane-wave approach and
                      compare the results to single-shot (i.e.,
                      non-selfconsistent) G0W0 calculations, density-functional
                      theory (DFT) calculations in the local-density
                      approximation, and experimental measurements. We show that,
                      while DFT overestimates the bandwidth of most of the
                      materials, the GW quasiparticle renormalization corrects the
                      bandwidths in the right direction, but a full
                      self-consistent calculation is needed to consistently
                      achieve good agreement with photoemission data. The results
                      mainly confirm the common belief that simple metals can be
                      regarded as nearly free electron gases with weak electronic
                      correlation. The finding is particularly important in light
                      of a recent debate in which this seemingly established view
                      has been contested.},
      cin          = {IAS-1 / PGI-1 / JARA-FIT / JARA-HPC / JSC},
      ddc          = {540},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)PGI-1-20110106 /
                      $I:(DE-82)080009_20140620$ / $I:(DE-82)080012_20140620$ /
                      I:(DE-Juel1)JSC-20090406},
      pnm          = {5211 - Topological Matter (POF4-521)},
      pid          = {G:(DE-HGF)POF4-5211},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {36296848},
      UT           = {WOS:000873859800001},
      doi          = {10.3390/nano12203660},
      url          = {https://juser.fz-juelich.de/record/910284},
}