Time-dependent density functional theory of high excitations: to infinity, and beyond

文献情報

出版日 2009-03-13

DOI 10.1039/B901402K

インパクトファクター 3.676

著者

Meta van Faassen, Kieron Burke

原文を見る

要旨

We review the theoretical background for obtaining both quantum defects and scattering phase shifts from time-dependent density functional theory. The quantum defect on the negative energy side of the spectrum and the phase shift on the positive energy side merge continuously at E = 0, allowing both to be found by the same method. We illustrate with simple, one-dimensional examples: the spherical well and the delta well potential. As an example of a real system, we study in detail elastic electron scattering from the He+ ion. We show how the results are influenced by different approximations to the unknown components in (time-dependent) density functional theory: the ground state exchange–correlation potential and time-dependent kernel. We also revisit our previously obtained results for e–H scattering. Our results are remarkably accurate in many cases, but fail qualitatively in others.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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