| Abstract Scope |
The complexity and diversity of the physical properties of inorganic materials is staggering, especially when electronic interactions play a critical role: from high-Tc superconductivity to topologically protected states, from Mott insulators to heavy fermions, from skyrmions to quantum spin liquids. And the wealth of applications spans catalysis, sensing, information storage and processing, or non-linear optics, to name just a few. This rich landscape should be contrasted with the fairly limited number of materials and materials families known. Here, rather than predicting novel materials, we explore known materials for novel properties, trying to reach predictive accuracy in the calculations, and determining with automated Wannierizations electronic-structure properties that require a very careful sampling. Examples that will be discussed are BCS superconductors, materials displaying a very large non-linear Hall effect, thermoelectrics, and heterostructures leading to the emergence of a 2D electron gas at the interface. |