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

J Chem Phys

Department of Chemistry and Chemical Biology, Rutgers University, Piscataway, New Jersey 08854-8087, USA.

Published: March 2006

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 are much better quantified and understood in terms of the quantum defect rather than transition energies.

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http://dx.doi.org/10.1063/1.2173252DOI Listing

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