A new challenge for time-dependent density-functional theory

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.

1 table, 5 figures submitted to Chemical Physics Letters

References in corpus (3)

• Time-dependent density functional theory: Past, present, and future
• Rydberg transition frequencies from the Local Density Approximation
• The quantum defect: the true measure of time-dependent density-functional results for atoms

Cited by in corpus (5)

• Time-dependent density functional theory of high excitations: To infinity, and beyond
• Density Functional Resonance Theory of Unbound Electronic Systems
• Time-dependent quantum Monte Carlo and the stochastic quantization
• Accurate atomic quantum defects from particle-particle random phase approximation
• The Role of Exact Conditions in TDDFT