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@ARTICLE{Lathiotakis:172780,
      author       = {Lathiotakis, Nektarios N. and Helbig, Nicole and Rubio,
                      Angel and Gidopoulos, Nikitas I.},
      title        = {{Q}uasi-particle energy spectra in local reduced density
                      matrix functional theory},
      journal      = {The journal of chemical physics},
      volume       = {141},
      number       = {16},
      issn         = {0021-9606},
      address      = {Melville, NY},
      publisher    = {American Institute of Physics},
      reportid     = {FZJ-2014-06221},
      pages        = {164120},
      year         = {2014},
      abstract     = {Recently, we introduced [N. N. Lathiotakis, N. Helbig, A.
                      Rubio, and N. I. Gidopoulos, Phys. Rev. A90, 032511 (2014)]
                      local reduced density matrix functional theory (local
                      RDMFT), a theoretical scheme capable of incorporating static
                      correlation effects in Kohn-Sham equations. Here, we apply
                      local RDMFT to molecular systems of relatively large size,
                      as a demonstration of its computational efficiency and its
                      accuracy in predicting single-electron properties from the
                      eigenvalue spectrum of the single-particle Hamiltonian with
                      a local effective potential. We present encouraging results
                      on the photoelectron spectrum of molecular systems and the
                      relative stability of C20 isotopes. In addition, we propose
                      a modelling of the fractional occupancies as functions of
                      the orbital energies that further improves the efficiency of
                      the method useful in applications to large systems and
                      solids.},
      cin          = {PGI-1 / IAS-1 / JARA-FIT},
      ddc          = {540},
      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:000344589700022},
      pubmed       = {pmid:25362285},
      doi          = {10.1063/1.4899072},
      url          = {https://juser.fz-juelich.de/record/172780},
}