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@ARTICLE{Lathiotakis:185749,
      author       = {Lathiotakis, Nektarios N. and Helbig, Nicole and Rubio,
                      Angel and Gidopoulos, Nikitas I.},
      title        = {{L}ocal reduced-density-matrix-functional theory:
                      {I}ncorporating static correlation effects in {K}ohn-{S}ham
                      equations},
      journal      = {Physical review / A},
      volume       = {90},
      number       = {3},
      issn         = {1050-2947},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {FZJ-2014-07174},
      pages        = {032511},
      year         = {2014},
      abstract     = {We propose a scheme to bring
                      reduced-density-matrix-functional theory into the realm of
                      density functional theory (DFT) that preserves the accurate
                      density functional description at equilibrium, while
                      incorporating accurately static and left-right correlation
                      effects in molecules and keeping the good computational
                      performance of DFT-based schemes. The key ingredient is to
                      relax the requirement that the local potential is the
                      functional derivative of the energy with respect to the
                      density. Instead, we propose to restrict the search for the
                      approximate natural orbitals within a domain where these
                      orbitals are eigenfunctions of a single-particle Hamiltonian
                      with a local effective potential. In this way, fractional
                      natural occupation numbers are accommodated into Kohn-Sham
                      equations allowing for the description of molecular
                      dissociation without breaking spin symmetry. Additionally,
                      our scheme provides a natural way to connect an energy
                      eigenvalue spectrum to the approximate natural orbitals and
                      this spectrum is found to represent accurately the
                      ionization potentials of atoms and small molecules.},
      cin          = {PGI-1 / IAS-1 / JARA-FIT},
      ddc          = {530},
      cid          = {I:(DE-Juel1)PGI-1-20110106 / I:(DE-Juel1)IAS-1-20090406 /
                      $I:(DE-82)080009_20140620$},
      pnm          = {424 - Exploratory materials and phenomena (POF2-424)},
      pid          = {G:(DE-HGF)POF2-424},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000342133100003},
      doi          = {10.1103/PhysRevA.90.032511},
      url          = {https://juser.fz-juelich.de/record/185749},
}