Wannier-function software ecosystem for materials simulations
Antimo Marrazzo, Sophie Beck, Elena R. Margine, Nicola Marzari, Arash A. Mostofi, Junfeng Qiao, Ivo Souza, Stepan S. Tsirkin, Jonathan R. Yates, Giovanni Pizzi
Abstract
The description of the electronic structure in terms of extended Bloch states has made it possible to understand and calculate many properties in condensed-matter physics. However, understanding and insight often require a local description, and Wannier functions provide an exact and insightful map of extended reciprocal-space Bloch states into localized real-space orbitals. Applications range far and wide, from ultra-accurate integrations to topological invariants, and their widespread uptake by the electronic-structure community has resulted in a growing and interoperable ecosystem of methods and associated software tools. This review provides a description of this ecosystem that has now become a major instrument for the electronic-structure community in its pursuit of understanding, discovering, and designing materials.