Numerical construction of Wannier functions through homotopy

Abstract

We provide a mathematically proven, simple and efficient algorithm to build localised Wannier functions, with the only requirement that the system has vanishing Chern numbers. Our algorithm is able to build localised Wannier for topological insulators such as the Kane-Mele model. It is based on an explicit and constructive proof of homotopies for the unitary group. We provide numerical tests validating the methods for several systems, including the Kane-Mele model.

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• Wannier representation of Z_2 topological insulators
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• Automated construction of maximally localized Wannier functions for bands with nontrivial topology