Extension of dual localization produces space-and-energy localized Wannier functions that yield frontier orbitals in silicon, ethylene, and copper.
For this result, we find that the spatial variance of the highest-energy occupied DLWF is well converged when 34 bands are disentangled to 30
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Wannier Functions Dually Localized in Space and Energy
Extension of dual localization produces space-and-energy localized Wannier functions that yield frontier orbitals in silicon, ethylene, and copper.