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@INPROCEEDINGS{Helbig:280500,
      author       = {Helbig, Nicole},
      title        = {{L}ocal reduced-density-matrix-functional theory:
                      {I}ncorporating static correlation effects in {K}ohn-{S}ham
                      equations},
      school       = {Max Planck Institute for the Structure and Dynamics of
                      Matter},
      reportid     = {FZJ-2016-00268},
      year         = {2015},
      abstract     = {Despite of the great advances in density-functional based
                      schemes for calculating structural and dynamical properties
                      in the last decade, we still lack an exchange-correlation
                      functional which can simultaneously describe equilibrium
                      properties and the breaking and formation of bonds. At the
                      same time, schemes based on either many-body perturbation
                      theory or reduced density matrix functional theory (RDMFT)
                      suffer from their high computational cost. Here, we present
                      a novel idea that builds on the knowledge acquired in RDMFT
                      to construct a density-functional scheme which accurately
                      incorporates static correlation effects. Within this scheme
                      the natural orbitals, i.e. the eigenfunctions of the
                      one-body density matrix, are constrained to be solutions of
                      a single-particle Schrödinger equation with a local
                      effective potential. This provides a natural way to connect
                      an energy eigenvalue spectrum to the natural orbitals. This
                      energy spectrum is found to reproduce the ionization
                      potentials of different atoms and molecules very well. In
                      addition, the dissociation limit of diatomic molecules is
                      well described without the need to break any spin symmetry,
                      i.e. this attractive feature of RDMFT is preserved. Due to
                      the additional constraint the natural orbitals are only
                      approximately determined which leads to differences between
                      the unconstrained and the approximate natural orbitals with
                      the latter being similar to the Kohn-Sham orbitals from a
                      local density approximation. This suggests that a mixed
                      density/density-matrix scheme can be developed which takes
                      the best from both theories: the low computational cost and
                      accurate description of equilibrium geometries from density
                      functional theory and the accurate description of static
                      correlation from reduced density-matrix functional theory.},
      organization  = {CFEL Seminar, Hamburg (Germany)},
      subtyp        = {Invited},
      cin          = {PGI-1 / IAS-1},
      cid          = {I:(DE-Juel1)PGI-1-20110106 / I:(DE-Juel1)IAS-1-20090406},
      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)31},
      url          = {https://juser.fz-juelich.de/record/280500},
}