Automated mixing of maximally localized Wannier functions into target manifolds

Abstract

AbstractMaximally localized Wannier functions (MLWFs) are widely used in electronic-structure calculations. We have recently developed automated approaches to generate MLWFs that represent natural tight-binding sets of atomic-like orbitals; these describe accurately both the occupied states and the complementary unoccupied ones. For many applications, it is required to use MLWFs that describe instead certain target groups of bands: the valence or the conduction bands, or correlated manifolds. Here, we start from these tight-binding sets of MLWFs, and mix them using a combination of parallel transport and maximal localization to construct manifold-remixed Wannier functions (MRWFs): these are orthogonal sets of MLWFs that fully and only span desired target submanifolds. The algorithm is simple and robust, and is showcased here in reference applications (silicon, MoS2, and SrVO3) and in a mid-throughput study of 77 insulators.