Preprint
Sep 2026
Exchange-Correlation Potentials and Energies from Inverse Generalized Kohn-Sham Calculations
The Kohn-Sham (KS) formulation of density functional theory (DFT) is a map from the many-electron problem to an effective single-electron problem that is governed by a local multiplicative potential. The generalized-Kohn-Sham (GKS) formalism extends it to permit any single-electron operator---nonlocal, local non-multip...
Vishal Subramanian, Bikash Kanungo, Vaibhav Khanna et al.
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