Photoionisation using Kohn-Sham wave functions |
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Authors: | M Walter H Häkkinen |
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Institution: | (1) Department of Physics, Nanoscience Center, University of Jyväskylä, 40014 Jyväskylä, Finland |
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Abstract: | The determination of photoionisation cross-sections using
the Kohn-Sham wave functions from accurate density functional theory
(DFT) calculations is considered.
The continuum electrons wave function is specified by its momentum
measurable in the detector rather than fixed angular momentum and energy.
The method is applied to the test case of a water molecule, where
the DFT calculations show excellent agreement to experiment in the
ionisation energies if a vertical transition is considered.
The continuum electron is described by an analytical wave function
and the matrix elements are calculated in both in length and
velocity form of the dipole operator. The cross-sections agree
well with the experiment in particular for the velocity form. |
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Keywords: | |
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