Wannier function in diamond

Wannier90 as a community code: new features and applications

G. Pizzi et al., Wannier90 as a community code: new features and applications, J. Phys.: Condens. Matter 32, 165902 (2020)

Wannier functions provide a local real-space description of electronic structure in materials and molecular systems. They are used, for example, to understand chemical bonding and as a compact and highly computationally efficient basis in which to compute electronic properties (see our review article in Reviews of Modern Physics for more details). Indeed, they have become an indispensable element in the tool-kit of contemporary materials and molecular computational science.

The Wannier90 code, an open-source software program that is developed in our research group, is the most prevalent code for computing maximally-localised Wannier functions. It is a paradigmatic example of interoperable software and, at the present time, has been interfaced to over 25 electronic structure codes and post-processing software tools.

In a paper that appears in the Journal of Physics: Condensed Matter we describe the recent evolution of Wannier90 from a code developed by a small group of developers to one in which enhancements in functionality are contributed by a wide, global community of developers. The paper describes how this transition has been achieved and some of the software enhancements it has enabled for the latest v3.x release.

This work was part of Dr Valerio Vitale‚Äôs postdoctoral work as part of the European Union’s Centre of Excellence E-CAM, supervised by Jonathan Yates and Arash Mostofi.