Reliable methods for seamless stitching of tight-binding models based on maximally localized Wannier functions

Abstract: Maximally localized Wannier functions are localized orthogonal functions that can accurately represent given Bloch eigenstates of a periodic system at a low computational cost, thanks to the small size of each orbital. Tight-binding models based on the maximally localized Wannier functions obtained from different systems are often combined to construct tight-binding models for large systems such as a semi-infinite surface. However, the corresponding maximally localized Wannier functions in the overlapping region of different systems are not identical, and this discrepancy can introduce serious artifacts to the combined tight-binding model. Here, we propose two methods to seamlessly stitch two different tight-binding models that share some basis functions in common. First, we introduce a simple and efficient method: (i) finding the best matching maximally localized Wannier function pairs in the overlapping region belonging to the two tight-binding models, (ii) rotating the spin orientations of the two corresponding Wannier functions to make them parallel to each other, and (iii) making their overall phases equal. Second, we propose a more accurate and generally applicable method based on the iterative minimization of the difference between the Hamiltonian matrix elements in the overlapping region. We demonstrate our methods by applying them to the surfaces of diamond, GeTe, Bi$_2$Se$_3$, and TaAs. Our methods can be readily used to construct reliable tight-binding models for surfaces, interfaces, and defects.