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Excitation energies from time-dependent density-functional formalism for small systems

AuthorsAryasetiawan, F.; Gunnarsson, O.; Rubio, Angel
Issue Date2002
PublisherInstitute of Physics Publishing
CitationEPL 57(5): 683-689 (2002)
AbstractAs a test of the time-dependent local-density approximation (TDLDA), we study the 1Σg+ → 1Σu+ excitation of H2 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 2s → 2p excitation for He, Li and Be for small and intermediate d and 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.
Publisher version (URL)http://dx.doi.org/10.1209/epl/i2002-00517-6
Appears in Collections:(CFM) Artículos
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