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cond-mat.str-el2019★ 1 cited
Semi-Local Parameterization of the Electron Localization Function in Second-Order Density Gradients
Alexander Lindmaa, Joel Davidsson, Ann E. Mattsson +1
The electron localization function (ELF) is a universal measure of electron localization that allows for, e.g., an effective characterization of physical bonds in molecular and sol…
cond-mat.str-el2014★ 64 cited
Theoretical unification of hybrid-DFT and DFT+U methods for the treatment of localized orbitals
Viktor Ivády, Rickard Armiento, Krisztián Szász +3
We formulate the on-site occupation dependent exchange correlation energy and effective potential of hybrid functionals for localized states and connect them to the on-site correct…