ViPErLEED package I: Calculation of $I(V)$ curves and structural optimization

Abstract: Low-energy electron diffraction (LEED) is a widely used technique in surface-science. Yet, it is rarely used to its full potential. The quantitative information about the surface structure, contained in the modulation of the intensities of the diffracted beams as a function of incident electron energy, LEED I(V), is underutilized. To acquire these data, minor adjustments would be required in most experimental setups, but existing analysis software is cumbersome to use. ViPErLEED (Vienna package for Erlangen LEED) lowers these barriers, introducing a combined solution for data acquisition, extraction, and computational analysis. These parts are discussed in three separate publications. Here, the focus is on the computational part of ViPErLEED, which performs automated LEED-I(V) calculations and structural optimization. Minimal user input is required, and the functionality is significantly enhanced compared to existing solutions. Computation is performed by embedding the Erlangen tensor-LEED package (TensErLEED). ViPErLEED manages parallelization, monitors convergence, and processes input and output. This makes LEED I(V) more accessible to new users while minimizing the potential for errors and the manual labor. Added functionality includes structure-dependent defaults, automatic detection of bulk and surface symmetries and their relationship, automated symmetry-preserving search procedures, adjustments to the TensErLEED code to handle larger systems, as well as parallelization and optimization. Modern file formats are used as input and output, and there is a direct interface to the Atomic Simulation Environment (ASE) package. The software is implemented primarily in Python (version >=3.7) and provided as an open-source package (GNU GPLv3 or later). A structure determination of the $\alpha$-Fe2O3(1-102)-(1x1) surface is presented as an example for the application of the software.