Time-dependent density functional theory of high excitations: To infinity, and beyond
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 -H scattering. Our results are remarkably accurate in may cases, but fail qualitatively in others.
Cite
@article{arxiv.0901.3418,
title = {Time-dependent density functional theory of high excitations: To infinity, and beyond},
author = {Meta van Faassen and Kieron Burke},
journal= {arXiv preprint arXiv:0901.3418},
year = {2019}
}
Comments
Resubmitted version, Changed acknowledgments, 17 pages including supplementary table, submitted to PCCP themed issue on time-dependent density-functional theory