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A new challenge for time-dependent density-functional theory

Meta van Faassen·Kieron Burke
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Abstract

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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Meta van Faassen, Kieron Burke. 2006-06-20. A new challenge for time-dependent density-functional theory. https://doi.org/10.1016/j.cplett.2006.09.095

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