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Issue 22, 2009
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Time-dependent density functional theory of high excitations: to infinity, and beyond

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Abstract

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.

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

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The article was received on 22 Jan 2009, accepted on 17 Feb 2009 and first published on 13 Mar 2009


Article type: Perspective
DOI: 10.1039/B901402K
Citation: Phys. Chem. Chem. Phys., 2009,11, 4437-4450
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    Time-dependent density functional theory of high excitations: to infinity, and beyond

    M. van Faassen and K. Burke, Phys. Chem. Chem. Phys., 2009, 11, 4437
    DOI: 10.1039/B901402K

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