Extension of dual localization produces space-and-energy localized Wannier functions that yield frontier orbitals in silicon, ethylene, and copper.
Our cost function F obeys time- reversal symmetry, and numerical tests show that the DLWFs with an occupation of 1 are real
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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.