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arxiv: cond-mat/0606534 · v1 · pith:Y4RPD2F2new · submitted 2006-06-20 · ❄️ cond-mat.other

A new challenge for time-dependent density-functional theory

classification ❄️ cond-mat.other
keywords functionaltheorytime-dependentchallengedefectdensitywellaccurate
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Time-dependent density functional theory is thought to work well for the test cases of He and Be atoms. We perform a quantum defect analysis of the s, p, and d Rydberg states of Be with accurate ground state Kohn-Sham potentials. The s- and p-quantum defects are well described by the ALDA, but fails badly for the d-quantum defect. The same failure is observed in case of He. This provides a new challenge for functional development in time-dependent density functional theory.

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