lrLOSC corrects delocalization error in DFT for materials, predicting fundamental gaps of eleven materials to within 0.22 eV while providing a nonzero total-energy correction.
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Extension of dual localization produces space-and-energy localized Wannier functions that yield frontier orbitals in silicon, ethylene, and copper.
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Correcting Delocalization Error in Materials with Localized Orbitals and Linear-Response Screening
lrLOSC corrects delocalization error in DFT for materials, predicting fundamental gaps of eleven materials to within 0.22 eV while providing a nonzero total-energy correction.
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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.