Berlin 2001 – scientific programme

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A: Atomphysik

A 1: Posters Monday (Cluster, Atoms in Fields)

A 1.2: Poster

Monday, April 2, 2001, 12:30–15:00, AT3

On mechanism for spurious oscillations in high-energy photoionization calculations for metal clusters — •M.E. Madjet, Himadri Chakraborty, and Jan-Michael Rost — MPIPKS, Noethnitzer Strasse 38, D-01187, Dresden, Germany

We find that for metal clusters a single-electron description of ground state employing self-interaction correction (SIC) in the framework of local-density approximation strongly contaminates with spurious oscillations the high energy photoionization cross sections for a subshell containing node(s). This unphysical effect is shown to be connected to the structure that SIC generates in ensuing single-electron state-dependent radial potentials around a position where the respective orbital density attains nodal zero(s). It is inferred that while SIC is unimportant at high photon energies, any non-ex act treatment of it can potentially induce unphysical oscillations in photo spectra pointing to a general need for caution in choosing appropriate theoretical tools.