Wannier functions


The previous Wannier tutorial is outdated, since it was aimed for older versions of SIESTA. For the time being, refer to the newer and up-to-date tutorial by J. Junquera (do the first item, 1 - Interface with WANNIER90, directly called from SIESTA (version 5.0)).

In this tutorial, we will learn how to construct Wannier functions from SIESTA using the SIESTA-Wannier90 interface. The knowledge of Maximally localized Wannier function (MLWF) is assumed. The readers can refer to the review paper on MLWF [MLWF] , and the resources on the Wannier90 website .

We will first learn how to prepare the input files for SIESTA and Wannier90 with the example of Wannierization of valence and conduction bands of \(SrTiO_3\). Then we’ll move to a slightly more complex example, where the disentanglement is needed. Finally, we will try one application of the Wannier function: plotting of the Fermi surface.


Nicola Marzari, Arash A. Mostofi, Jonathan R. Yates, Ivo Souza, and David Vanderbilt, Maximally localized Wannier functions: Theory and applications. Rev. Mod. Phys. 84, 1419 (2012) .