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@ARTICLE{Brandstetter:1041607,
      author       = {Brandstetter, Dominik and Yang, Xiaosheng and Lüftner,
                      Daniel and Tautz, F. Stefan and Puschnig, Peter},
      title        = {k{M}ap.py: {A} {P}ython program for simulation and data
                      analysis in photoemission tomography},
      publisher    = {arXiv},
      reportid     = {FZJ-2025-02341},
      year         = {2020},
      abstract     = {For organic molecules adsorbed as well-oriented ultra-thin
                      films on metallic surfaces, angle-resolved photoemission
                      spectroscopy has evolved into a technique called
                      photoemission tomography (PT). By approximating the final
                      state of the photoemitted electron as a free electron, PT
                      uses the angular dependence of the photocurrent, a so-called
                      momentum map or k-map, and interprets it as the Fourier
                      transform of the initial state's molecular orbital, thereby
                      gains insights into the geometric and electronic structure
                      of organic/metal interfaces. In this contribution, we
                      present kMap.py which is a Python program that enables the
                      user, via a PyQt-based graphical user interface, to simulate
                      photoemission momentum maps of molecular orbitals and to
                      perform a one-to-one comparison between simulation and
                      experiment. Based on the plane wave approximation for the
                      final state, simulated momentum maps are computed
                      numerically from a fast Fourier transform of real space
                      molecular orbital distributions, which are used as program
                      input and taken from density functional calculations. The
                      program allows the user to vary a number of simulation
                      parameters such as the final state kinetic energy, the
                      molecular orientation or the polarization state of the
                      incident light field. Moreover, also experimental
                      photoemission data can be loaded into the program enabling a
                      direct visual comparison as well as an automatic
                      optimization procedure to determine structural parameters of
                      the molecules or weights of molecular orbitals
                      contributions. With an increasing number of experimental
                      groups employing photoemission tomography to study adsorbate
                      layers, we expect kMap.py to serve as an ideal analysis
                      software to further extend the applicability of PT.},
      keywords     = {Materials Science (cond-mat.mtrl-sci) (Other) / Other
                      Condensed Matter (cond-mat.other) (Other) / FOS: Physical
                      sciences (Other)},
      cin          = {PGI-3},
      cid          = {I:(DE-Juel1)PGI-3-20110106},
      pnm          = {5213 - Quantum Nanoscience (POF4-521)},
      pid          = {G:(DE-HGF)POF4-5213},
      typ          = {PUB:(DE-HGF)25},
      doi          = {10.48550/ARXIV.2009.13099},
      url          = {https://juser.fz-juelich.de/record/1041607},
}