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A Wannier-first approach for extended chiral systems
atomic-and-molecular-clusterschemical-physicscomputational-physicsmaterials-scienceother-condensed-matter
We present a real-space formulation of DFT for extended systems in which localized Wannier-like functions are constructed directly from localized Gaussian basis functions without explicitly computing canonical Bloch-like states during the self-consistent cycle. Building on the formalism of Pederson
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