Intrinsic Wannier Functions for Hamiltonian downfolding

Abstract

Downfolding ab initio material band structure into a low-energy subspace spanned by orbitals of specified atomic character, a procedure known as Wannier downfolding, is a common task in the simulation of complex materials. We introduce the Intrinsic Wannier Function (IWF) method to Wannierize bands with given atomic character. The method is non-iterative and requires only a single dimensionless parameter to disentangle bands. In benchmarks on silicon, graphene, and the three-band model of a mercury cuprate, we show that Intrinsic Wannier Functions provide high quality downfolded band structures compared to those from standard approaches such as Maximally Localized Wannier Functions and the Selected Columns of the Density Matrix method. Further, their straightforward implementation and robustness positions Intrinsic Wannier Functions as a general and useful tool for Wannier downfolding in materials electronic structure and in high-throughput applications.