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Lippmann-Schwinger Approach for Accurate Photoelectron Wave Functions and Angle-Resolved Photoemission Spectra from

Ji Hoon Ryoo1, Cheol-Hwan Park1

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Physical Review Letters
|August 18, 2025
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Summary
This summary is machine-generated.

We developed a simple method to calculate photoelectron wave functions, enhancing density-functional theory simulations for quantum materials. This advance aids researchers using angle-resolved photoemission spectroscopy (ARPES) for material characterization.

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Area of Science:

  • Computational Physics
  • Materials Science
  • Quantum Chemistry

Background:

  • Angle-resolved photoemission spectroscopy (ARPES) is a key experimental tool for characterizing quantum materials.
  • Accurate theoretical calculations of photoelectron wave functions are crucial for interpreting ARPES data.
  • Existing methods may be computationally intensive or difficult to integrate with standard electronic structure codes.

Purpose of the Study:

  • To present a novel, user-friendly method for calculating photoelectron wave functions.
  • To enable seamless integration of this method with standard density-functional theory (DFT) packages.
  • To facilitate "do-it-yourself" ARPES simulations for researchers.

Main Methods:

  • The method is based on the Lippmann-Schwinger equation.
  • It naturally incorporates the required boundary conditions for the final photoelectron state.
  • It is designed for straightforward integration with wave-function-based DFT packages.

Main Results:

  • Calculated results show good agreement with experimental ARPES data for graphene and WSe2.
  • The method accurately reproduces the photon-energy and polarization dependence of ARPES spectra.
  • It successfully models phenomena like the pseudospin-induced dark corridor and circular dichroism.

Conclusions:

  • The presented method offers a simple and effective approach to ARPES simulations.
  • It significantly lowers the barrier for researchers to perform "do-it-yourself" ARPES calculations.
  • This work is vital for advancing the study of quantum materials using ARPES.