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

Meta van Faassen, Kieron Burke
2009 Physical Chemistry, Chemical Physics - PCCP  
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
more » ... 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 may cases, but fail qualitatively in others.
doi:10.1039/b901402k pmid:19475161 fatcat:kbznpw3ljfhlpksqqoeqa6plbu