Volume 57, Number 5, March 2002
|Page(s)||683 - 689|
|Section||Atomic and molecular physics|
|Published online||01 September 2002|
Excitation energies from time-dependent density-functional formalism for small systems
Joint Research Center for Atom Technology,
Angstrom Technology Partnership 1-1-4 Higashi, Tsukuba,
Ibaraki 305-0046, Japan
and Research Institute for Computational Sciences, Tsukuba Central
2 1-1-1 Umezono, Ibaraki 305-8568, Japan
2 Max-Planck-Institut für Festkörperforschung - D-70506 Stuttgart, Germany
Accepted: 17 December 2001
As a test of the time-dependent local-density approximation (TDLDA), we study the excitation of as a function of the nuclear distance d. We find rather accurate results for intermediate d but not for small and large d. At large d, TDLDA fails due to the strong non-locality and energy dependence of the exact functional. The spin-dependent formalism gives a qualitative improvement for large d. To analyze the results, we compare with the excitation for , and for small and intermediate d and with the Hubbard model for large d. The fairly accurate results for and are related to the accuracy of the ground-state formalism for a few electrons.
PACS: 31.15.Ew – Density-functional theory / 31.25.Jf – Electron correlation calculations for atoms and ions: excited states / 31.25.Nj – Electron correlation calculations for diatomic molecules
© EDP Sciences, 2002
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