Excitation energies from time-dependent
density-functional formalism for small systems
F. Aryasetiawan, O. Gunnarsson, A. Rubio We study the 1Sg+
--> 1Sg+ excitation
for a H2 molecule as a function of the nuclear distance d
in the time-dependent local-density approximation. We find rather accurate
results for intermediate d but not for small and large d.
The spin-dependent formalism gives a qualitative improvement for large
d. The results are analyzed by comparing with the 2s
--> 2p excitation for He, Li and Be for small and intermediate d
and by comparing with the Hubbard model for large d. The fairly
accurate results for Li and Be are related to the accuracy of the ground-state
formalism for a few electrons.
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