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@ARTICLE{Haags:1041428,
      author       = {Haags, Anja and Brandstetter, Dominik and Yang, Xiaosheng
                      and Egger, Larissa and Kirschner, Hans and Gottwald,
                      Alexander and Richter, Mathias and Koller, Georg and
                      Bocquet, François C. and Wagner, Christian and Ramsey,
                      Michael G. and Soubatch, Serguei and Puschnig, Peter and
                      Tautz, F. Stefan},
      title        = {{T}omographic identification of all molecular orbitals in a
                      wide binding-energy range},
      journal      = {Physical review / B},
      volume       = {111},
      number       = {16},
      issn         = {2469-9950},
      address      = {Woodbury, NY},
      publisher    = {Inst.},
      reportid     = {FZJ-2025-02241},
      pages        = {165402},
      year         = {2025},
      abstract     = {In the past decade, photoemission orbital tomography (POT)
                      has evolved into a powerful tool to investigate the
                      electronic structure of organic molecules adsorbed on
                      surfaces. Here we show that POT allows for the comprehensive
                      experimental identification of all molecular orbitals in a
                      substantial binding energy range of more than 10 eV. Making
                      use of the angular distribution of photoelectrons as a
                      function of binding-energy, we exemplify this by extracting
                      an orbital-resolved projected density of states for 15 𝜋
                      and 23 𝜎 orbitals from the experimental data of the
                      prototypical organic molecule bisanthene (C28⁢H14) on a
                      Cu(110) surface. These experimental results for an
                      essentially complete set of orbitals within the given
                      binding-energy range serve as stringent benchmarks for
                      electronic structure methods, which we illustrate by
                      performing density functional calculations employing four
                      frequently used exchange-correlation functionals. By
                      computing the respective molecular-orbital-projected
                      densities of states, a one-to-one comparison with
                      experimental data for an unprecedented number of 38 orbital
                      energies became possible. The quantitative analysis of our
                      data reveals that the range-separated hybrid functional HSE
                      performs best for the investigated organic/metal interface.
                      At a more fundamental level, the remarkable agreement
                      between the experimental and the Kohn-Sham orbital energies
                      over a binding-energy range larger than 10 eV suggests
                      that—perhaps unexpectedly—Kohn-Sham orbitals approximate
                      Dyson orbitals, which would rigorously account for the
                      electron extraction process in photoemission spectroscopy
                      but are notoriously difficult to compute, in a much better
                      way than previously thought.},
      cin          = {PGI-3},
      ddc          = {530},
      cid          = {I:(DE-Juel1)PGI-3-20110106},
      pnm          = {5213 - Quantum Nanoscience (POF4-521) / Orbital Cinema -
                      Photoemission Orbital Cinematography: An ultrafast wave
                      function lab (101071259) / SFB 1083 A12 - Struktur und
                      Anregungen von hetero-epitaktischen Schichtsystemen aus
                      schwach wechselwirkenden 2D-Materialien und molekularen
                      Schichten (A12) (385975694) / CM3 - Controlled Mechanical
                      Manipulation of Molecules (757634)},
      pid          = {G:(DE-HGF)POF4-5213 / G:(EU-Grant)101071259 /
                      G:(GEPRIS)385975694 / G:(EU-Grant)757634},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:001460182600007},
      doi          = {10.1103/PhysRevB.111.165402},
      url          = {https://juser.fz-juelich.de/record/1041428},
}