Spurious oscillations from local self-interaction correction in high-energy photoionization calculations for metal clusters

Mohamed Madjet, H. S. Chakraborty, J. M. Rost

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20 Citations (Scopus)

Abstract

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.

Original languageEnglish
JournalJournal of Physics B: Atomic, Molecular and Optical Physics
Volume34
Issue number10
DOIs
Publication statusPublished - 28 May 2001
Externally publishedYes

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metal clusters
photoionization
oscillations
interactions
energy
electrons
orbitals
ground state
cross sections
photons
approximation

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Physics and Astronomy(all)

Cite this

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AB - 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.

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