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@ARTICLE{Theophilou:203141,
      author       = {Theophilou, Iris and Lathiotakis, Nektarios N. and
                      Gidopoulos, Nikitas I. and Rubio, Angel and Helbig, Nicole},
      title        = {{O}rbitals from local {RDMFT}: {A}re they {K}ohn-{S}ham or
                      natural orbitals?},
      journal      = {The journal of chemical physics},
      volume       = {143},
      number       = {5},
      issn         = {1089-7690},
      address      = {Melville, NY},
      publisher    = {American Institute of Physics},
      reportid     = {FZJ-2015-05153},
      pages        = {054106},
      year         = {2015},
      abstract     = {Recently, an approximate theoretical framework was
                      introduced, called local reduced density matrix functional
                      theory (local-RDMFT), where functionals of the one-body
                      reduced density matrix (1-RDM) are minimized under the
                      additional condition that the optimal orbitals satisfy a
                      single electron Schrödinger equation with a local
                      potential. In the present work, we focus on the character of
                      these optimal orbitals. In particular, we compare orbitals
                      obtained by local-RDMFT with those obtained with the full
                      minimization (without the extra condition) by contrasting
                      them against the exact NOs and orbitals from a density
                      functional calculation using the local density approximation
                      (LDA). We find that the orbitals from local-RMDFT are very
                      close to LDA orbitals, contrary to those of the full
                      minimization that resemble the exact NOs. Since local RDMFT
                      preserves the good quality of the description of strong
                      static correlation, this finding opens the way to a mixed
                      density/density matrix scheme, where Kohn-Sham orbitals
                      obtain fractional occupations from a minimization of the
                      occupation numbers using 1-RDM functionals. This will allow
                      for a description of strong correlation at a cost only
                      minimally higher than a density functional calculation.},
      cin          = {IAS-1 / PGI-1 / JARA-FIT},
      ddc          = {540},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)PGI-1-20110106 /
                      $I:(DE-82)080009_20140620$},
      pnm          = {142 - Controlling Spin-Based Phenomena (POF3-142) / 143 -
                      Controlling Configuration-Based Phenomena (POF3-143)},
      pid          = {G:(DE-HGF)POF3-142 / G:(DE-HGF)POF3-143},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000359377200010},
      pubmed       = {pmid:26254641},
      doi          = {10.1063/1.4927784},
      url          = {https://juser.fz-juelich.de/record/203141},
}