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@ARTICLE{Beridze:811653,
      author       = {Beridze, George and Birnie, April and Koniski, Sarah and
                      Ji, Yaqi and Kowalski, Piotr},
      title        = {{DFT} + {U} as a reliable method for efficient ab initio
                      calculations of nuclear materials},
      journal      = {Progress in nuclear energy},
      volume       = {92},
      issn         = {0149-1970},
      address      = {Amsterdam [u.a.]},
      publisher    = {Elsevier Science},
      reportid     = {FZJ-2016-04043},
      pages        = {142 - 146},
      year         = {2016},
      abstract     = {Density functional theory (DFT)-based ab initio methods
                      become standard research tools in various research fields,
                      including nuclear materials science. However, having
                      strongly correlated f-electrons, lanthanide- and
                      actinide-bearing nuclear materials are computationally
                      challenging for DFT methods and straightforward DFT
                      calculations of these materials can easily produce false
                      results. In this contribution we benchmark the DFT + U
                      method, with the Hubbard U parameter derived ab initio, for
                      prediction of structural and thermochemical parameters of
                      nuclear materials, including various actinide-bearing
                      molecular complexes and lanthanide-bearing monazite- and
                      xenotime-type prospective ceramic nuclear waste host forms.
                      Our studies show that the applied DFT + U method improves
                      significantly prediction of DFT by producing results with
                      uncertainties similar to those of the higher order, but
                      computationally unfeasible ab initio methods, and the
                      experimental data, and thus allows for reliable and feasible
                      ab initio computation of even chemically complex nuclear
                      materials.},
      cin          = {IEK-6 / JARA-HPC},
      ddc          = {620},
      cid          = {I:(DE-Juel1)IEK-6-20101013 / $I:(DE-82)080012_20140620$},
      pnm          = {161 - Nuclear Waste Management (POF3-161) / BMBF-02NUK021A
                      - Verbundprojekt Conditioning: Grundlegende Untersuchungen
                      zur Immobilisierung langlebiger Radionuklide mittels Einbau
                      in endlagerrelevante Keramiken; Teilprojekt A
                      (BMBF-02NUK021A) / Investigation of the new materials for
                      safe management of high level nuclear waste.
                      $(jiek61_20131101)$ / Investigation of the new materials for
                      safe management of high level nuclear waste.
                      $(jara0038_20121101)$ / Towards controlled QCD transport
                      coefficients $(jara0039_20121101)$ / HITEC - Helmholtz
                      Interdisciplinary Doctoral Training in Energy and Climate
                      Research (HITEC) (HITEC-20170406)},
      pid          = {G:(DE-HGF)POF3-161 / G:(DE-Juel1)BMBF-02NUK021A /
                      $G:(DE-Juel1)jiek61_20131101$ /
                      $G:(DE-Juel1)jara0038_20121101$ /
                      $G:(DE-Juel1)jara0039_20121101$ /
                      G:(DE-Juel1)HITEC-20170406},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000384786400015},
      doi          = {10.1016/j.pnucene.2016.07.012},
      url          = {https://juser.fz-juelich.de/record/811653},
}