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@ARTICLE{Theophilou:189541,
      author       = {Theophilou, Iris and Lathiotakis, Nektarios N. and Marques,
                      Miguel A. L. and Helbig, Nicole},
      title        = {{G}eneralized {P}auli constraints in reduced density matrix
                      functional theory},
      journal      = {The journal of chemical physics},
      volume       = {142},
      number       = {15},
      issn         = {1089-7690},
      address      = {Melville, NY},
      publisher    = {American Institute of Physics},
      reportid     = {FZJ-2015-02688},
      pages        = {154108},
      year         = {2015},
      abstract     = {Functionals of the one-body reduced density matrix (1-RDM)
                      are routinely minimized under Coleman’s ensemble
                      N-representability conditions. Recently, the topic of
                      pure-state N-representability conditions, also known as
                      generalized Pauli constraints, received increased attention
                      following the discovery of a systematic way to derive them
                      for any number of electrons and any finite dimensionality of
                      the Hilbert space. The target of this work is to assess the
                      potential impact of the enforcement of the pure-state
                      conditions on the results of reduced density-matrix
                      functional theory calculations. In particular, we examine
                      whether the standard minimization of typical 1-RDM
                      functionals under the ensemble N-representability conditions
                      violates the pure-state conditions for prototype 3-electron
                      systems. We also enforce the pure-state conditions, in
                      addition to the ensemble ones, for the same systems and
                      functionals and compare the correlation energies and optimal
                      occupation numbers with those obtained by the enforcement of
                      the ensemble conditions alone.},
      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:000353307700009},
      pubmed       = {pmid:25903867},
      doi          = {10.1063/1.4918346},
      url          = {https://juser.fz-juelich.de/record/189541},
}