Speaker
Description
Angle-resolved photoemission spectroscopy (ARPES) is a powerful probe of electronic structure, where the measured intensity is governed by the product of the single-particle spectral function and the photoemission matrix element. While the spectral function encodes intrinsic many-body electronic properties, the matrix element introduces strong modulations as a function of photon energy, polarization, and experimental geometry, which can complicate the interpretation of ARPES spectra. On the other hand, it carries valuable information about the quantum geometry of the electronic states, including orbital angular momentum and Berry curvature, which are central to topological phenomena and emerging orbitronic functionalities. These consideration highlight the need for accurate and efficient simulations of photoemission matrix elements, with particular emphasis on the treatment of photoelectron final states. In this work, we model the photoelectron final state as a solution of the Kohn-Sham scattering problem in an ARPES geometry, subject to time-reversed low-energy electron diffraction (trLEED) boundary conditions. We benchmark our approach against experimental datasets of circular dichroism in ARPES across multiple photon energies and demonstrate the remarkable agreement. Our method establishes a practical and accurate framework for incorporating matrix element effects in ARPES simulations, enabling more reliable extraction of intrinsic electronic and topological properties as well as paving the way to ab initio description of pump-probe time-resolved ARPES.