期刊
PHYSICAL REVIEW LETTERS
卷 90, 期 4, 页码 -出版社
AMERICAN PHYSICAL SOC
DOI: 10.1103/PhysRevLett.90.043005
关键词
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An approximate solution to the time-dependent density-functional theory response equations for finite systems is developed, yielding corrections to the single-pole approximation. These explain why allowed Kohn-Sham transition frequencies and oscillator strengths are usually good approximations to the true values, and why sometimes they are not. The approximation yields simple expressions for Gorling-Levy perturbation theory results, and a method for estimating expectation values of the unknown exchange-correlation kernel.
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