Time-Dependent Density Functional Calculation of $e\mathrm{\text{−}}\mathrm{H}$ Scattering

Phase shifts for single-channel elastic electron-atom scattering are derived from time-dependent density functional theory. The ${\mathrm{H}}^{-}$ ion is placed in a spherical box, its discrete spectrum found, and phase shifts deduced. Exact exchange yields an excellent approximation to the ground-state Kohn-Sham potential, while the adiabatic local density approximation yields good singlet and triplet phase shifts.

Figure 1

Accurate quantum chemical singlet and triplet $s$-phase shifts [19], together with the KS values, calculated with a wall at 23 a.u. and at 100 a.u..

Figure 2

The exact, exact exchange, and LDA KS potentials for ${\mathrm{H}}^{-}$.

Figure 3

The $s$-wave phase shifts for the exact and exact exchange KS potentials for ${\mathrm{H}}^{-}$.

Figure 4

Singlet and triplet TDDFT curves from a SPA and full ALDA calculation, together with the KS values and accurate quantum chemical data from Ref. 19. The ground-state KS potential is exact exchange. The wall location in all calculations is at 100 a.u.