First-principles electronic structure calculations have become an indispensable tool in many research areas where materials surfaces or interfaces play a central role. Corresponding calculations provide insight into catalytic mechanisms, interfacial ionic and charge transport in batteries or solar cells, materials degradation through corrosion or wear, and many other highly relevant application areas. Despite this prolific use, corresponding calculations face multiple issues. Large system sizes and/or periodic boundary conditions are often imposed due to the necessity to treat the extended interfaces. Also, strong heterogeneity in geometric or electronic structure across the interface needs to be consistently described, external fields and potentials must be coupled, to name but a few of the challenges. Many applications, furthermore, require extensive numbers of these calculations to capture trends and dynamical effects, average ensembles, or provide sufficient data sets for coarse-grained simulations.
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