| Issue |
Europhys. Lett.
Volume 57, Number 5, March 2002
|
|
|---|---|---|
| Page(s) | 683 - 689 | |
| Section | Atomic and molecular physics | |
| DOI | https://doi.org/10.1209/epl/i2002-00517-6 | |
| Published online | 01 September 2002 | |
Excitation energies from time-dependent density-functional formalism for small systems
1
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
Received:
4
May
2001
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
Current usage metrics show cumulative count of Article Views (full-text article views including HTML views, PDF and ePub downloads, according to the available data) and Abstracts Views on Vision4Press platform.
Data correspond to usage on the plateform after 2015. The current usage metrics is available 48-96 hours after online publication and is updated daily on week days.
Initial download of the metrics may take a while.