The quantum defect: the true measure of time-dependent density-functional results for atoms

Abstract

Quantum defect theory is applied to (time-dependent) density-functional calculations of Rydberg series for closed shell atoms: He, Be, and Ne. The performance and behavior of such calculations is much better quantified and understood in terms of the quantum defect, rather than transition energies.

10 pages, 10 figures, submitted to J. Chem. Phys

References in corpus (2)

• Time-dependent density functional theory: Past, present, and future
• Rydberg transition frequencies from the Local Density Approximation

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