The difference between the noninteracting kinetic energy from KS-DFT and from the ZMP method, plotted as a function of . The extrapolation is performed using , , and using of 10 (red), 20 (green), and 40 (blue). See text for details. Energies are reported in atomic units.
The electron density for (A) the ion, (B) the Li atom, (C) the ion, and (D) the Be atom. Calculations performed using e-DFT with the nonadditive kinetic energy calculated using our exact protocol (red), the TF functional (blue), and the TFvW functional (green). The black curve, which is nearly indistinguishable from the exact protocol, presents the results from the full KS-DFT calculation. All quantities are reported in atomic units.
The KSCED effective potential, , for (a) the ion, (b) the Li atom, (c) the ion, and (d) the Be atom and the NAKP, , for (e) the ion, (f) the Li atom, (g) the ion, and (h) the Be atom using the e-DFT protocol presented here. All quantities are reported in atomic units.
(a) The NAKP, (b) the KSCED effective potential, and (c) the electron density for the Li atom, obtained using exact embedding (black) and using the modified NAKP in Eq. (24) (red). The arrow indicates the radial distance at which switching occurs. All quantities are reported in atomic units.
Total energy (TE) and ionization energy (IE) obtained using KS-DFT and e-DFT.
Total energy (TE) and ionization energy (IE) obtained using e-DFT with the NAKP switching function [Eq. (24)].
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