Extension of dual localization produces space-and-energy localized Wannier functions that yield frontier orbitals in silicon, ethylene, and copper.
The lowest-energy DLWF is tetrahedral, while the two highest-energy orbitalets are degenerate, each having three lobes centered along a Si–Si bond
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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.