% IMPORTANT: The following is UTF-8 encoded.  This means that in the presence
% of non-ASCII characters, it will not work with BibTeX 0.99 or older.
% Instead, you should use an up-to-date BibTeX implementation like “bibtex8” or
% “biber”.

@ARTICLE{Theophilou:810279,
      author       = {Theophilou, Iris and Lathiotakis, Nektarios N. and Helbig,
                      Nicole},
      title        = {{C}onditions for {D}escribing {T}riplet {S}tates in
                      {R}educed {D}ensity {M}atrix {F}unctional {T}heory},
      journal      = {Journal of chemical theory and computation},
      volume       = {12},
      number       = {6},
      issn         = {1549-9626},
      address      = {Washington, DC},
      publisher    = {American Chemical Society (ACS)},
      reportid     = {FZJ-2016-03134},
      pages        = {2668 - 2678},
      year         = {2016},
      abstract     = {We consider necessary conditions for the one-body reduced
                      density matrix (1RDM) to correspond to a triplet wave
                      function of a two-electron system. The conditions concern
                      the occupation numbers and are different for the high spin
                      projections, Sz = ±1, and the Sz = 0 projection. Hence,
                      they can be used to test if an approximate 1RDM functional
                      yields the same energies for both projections. We employ
                      these conditions in reduced density matrix functional theory
                      calculations for the triplet excitations of two-electron
                      systems. In addition, we propose that these conditions can
                      be used in the calculation of triplet states of systems with
                      more than two electrons by restricting the active space. We
                      assess this procedure in calculations for a few atomic and
                      molecular systems. We show that the quality of the optimal
                      1RDMs improves by applying the conditions in all the cases
                      we studied.},
      cin          = {PGI-1 / IAS-1 / JARA-FIT / JARA-HPC},
      ddc          = {540},
      cid          = {I:(DE-Juel1)PGI-1-20110106 / I:(DE-Juel1)IAS-1-20090406 /
                      $I:(DE-82)080009_20140620$ / $I:(DE-82)080012_20140620$},
      pnm          = {142 - Controlling Spin-Based Phenomena (POF3-142) / 143 -
                      Controlling Configuration-Based Phenomena (POF3-143) /
                      DD000247 - Ab initio description of double and charge
                      transfer excitations (192610994)},
      pid          = {G:(DE-HGF)POF3-142 / G:(DE-HGF)POF3-143 /
                      G:(GEPRIS)192610994},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000378016000016},
      pubmed       = {pmid:27171683},
      doi          = {10.1021/acs.jctc.6b00257},
      url          = {https://juser.fz-juelich.de/record/810279},
}