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Time-dependent density functional theory of high excitations: to infinity, and beyond
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
doi:10.1039/b901402k
pmid:19475161
fatcat:kbznpw3ljfhlpksqqoeqa6plbu