The quantum defect: the true measure of time-dependent density-functional results for atoms.
نویسندگان
چکیده
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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عنوان ژورنال:
- The Journal of chemical physics
دوره 124 9 شماره
صفحات -
تاریخ انتشار 2006