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physics.atom-ph2017★ 56 cited
How is the derivative discontinuity related to steps in the exact Kohn-Sham potential?
M. J. P. Hodgson, E. Kraisler, E. K. U. Gross
The reliability of density-functional calculations hinges on accurately approximating the unknown exchange-correlation (xc) potential. Common (semi-)local xc approximations lack th…
physics.atom-ph2014★ 11 cited
Higher Ionization Energies of Atoms in Density Functional Theory
Uri Argaman, Guy Makov, Eli Kraisler
Density functional theory (DFT) is an exact alternative formulation of quantum mechanics, in which it is possible to calculate the total energy, the spin and the charge density of…