Physics – Atomic and Molecular Clusters
Scientific paper
2001-03-12
J. Phys. B, 34 (2001) L345-L351
Physics
Atomic and Molecular Clusters
8 pages, 4 figures, Submitted to J. Phys. B: Letter to the Editor
Scientific paper
10.1088/0953-4075/34/10/106
We find that for simple metal clusters a single-electron description of the ground state employing self-interaction correction (SIC) in the framework of local-density approximation strongly contaminates the high energy photoionization cross sections with spurious oscillations for a subshell containing node(s). This effect is shown connected to the unphysical structure that SIC generates in ensuing state-dependent radial potentials around a position where the respective orbital density attains nodal zero. Non-local Hartree-Fock that exactly eliminates the electron self-interaction is found entirely free from this effect. It is inferred that while SIC is largely unimportant in high photon-energies, any implementation of it within the local frame can induce unphysical oscillations in the high energy photospectra of metal clusters pointing to a general need for caution in choosing appropriate theoretical tools.
Chakraborty Himadri S.
Madjet Mohamed E.
Rost Jan-M.
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