Charting the electronic structure of inorganic materials.

I'll first present our efforts towards verified, curated, and reproducible materials simulations, powered by AiiDA (https://www.aiida.net/) and disseminated on the Materials Cloud (https://www.materialscloud.org/), under a model of open-source software and open-access data with full provenance of every step in the simulation workflows. Brief mention will be made of the verification of pseudopotentials for density-functional theory calculations, the curation of protocols for targeted accuracies, and the deployment of robust direct-minimization approaches on accelerated architectures. Then, I will discuss our approach to capture the electronic structure fingerprints of inorganic materials in the form of atom-centered maximally localized Wannier functions spanning the valence and the lower part of the conduction manifolds, obtained through a novel approach to disentanglement and localization also aimed at full automation. Early applications to the exploration of the electronic-structure fingerprints will also be presented.