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@ARTICLE{Dauth:172730,
      author       = {Dauth, M. and Wiessner, M. and Feyer, V. and Schöll, A.
                      and Puschnig, P. and Reinert, F. and Kümmel, S.},
      title        = {{A}ngle resolved photoemission from organic semiconductors:
                      orbital imaging beyond the molecular orbital interpretation},
      journal      = {New journal of physics},
      volume       = {16},
      number       = {10},
      issn         = {1367-2630},
      address      = {[Bad Honnef]},
      publisher    = {Dt. Physikalische Ges.},
      reportid     = {FZJ-2014-06174},
      pages        = {103005},
      year         = {2014},
      abstract     = {Fascinating pictures that can be interpreted as showing
                      molecular orbitals have been obtained with various imaging
                      techniques. Among these, angle resolved photoemission
                      spectroscopy (ARPES) has emerged as a particularly powerful
                      method. Orbital images have been used to underline the
                      physical credibility of the molecular orbital concept.
                      However, from the theory of the photoemission process it is
                      evident that imaging experiments do not show molecular
                      orbitals, but Dyson orbitals. The latter are not eigenstates
                      of a single-particle Hamiltonian and thus do not fit into
                      the usual simple interpretation of electronic structure in
                      terms of molecular orbitals. In a combined theoretical and
                      experimental study we thus check whether a Dyson-orbital and
                      a molecular-orbital based interpretation of ARPES lead to
                      differences that are relevant on the experimentally
                      observable scale. We discuss a scheme that allows for
                      approximately calculating Dyson orbitals with moderate
                      computational effort. Electronic relaxation is taken into
                      account explicitly. The comparison reveals that while
                      molecular orbitals are frequently good approximations to
                      Dyson orbitals, a detailed understanding of photoemission
                      intensities may require one to go beyond the molecular
                      orbital picture. In particular we clearly observe signatures
                      of the Dyson-orbital character for an adsorbed semiconductor
                      molecule in ARPES spectra when these are recorded over a
                      larger momentum range than in earlier experiments.},
      cin          = {PGI-6},
      ddc          = {530},
      cid          = {I:(DE-Juel1)PGI-6-20110106},
      pnm          = {422 - Spin-based and quantum information (POF2-422)},
      pid          = {G:(DE-HGF)POF2-422},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000344094100003},
      doi          = {10.1088/1367-2630/16/10/103005},
      url          = {https://juser.fz-juelich.de/record/172730},
}