Photoionisation using Kohn-Sham wave functions
Department of Physics, Nanoscience Center, University of Jyväskylä, 40014 Jyväskylä, Finland
Corresponding author: a firstname.lastname@example.org
Revised: 10 March 2005
Published online: 3 May 2005
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.
PACS: 31.15.Ew – Density-functional theory / 33.80.Eh – Autoionization, photoionization, and photodetachment
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2005