dorsal/arxiv
View SchemaSpurious oscillations from local self-interaction correction in high energy photoionization calculations for metal clusters
| Authors | M. E. Madjet, Himadri S. Chakraborty, Jan-M. Rost |
|---|---|
| Categories | |
| ArXiv ID | physics/0103032 |
| URL | https://arxiv.org/abs/physics/0103032 |
| DOI | 10.1088/0953-4075/34/10/106 |
| Journal | J. Phys. B, 34 (2001) L345-L351 |
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.
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"abstract": "We find that for simple metal clusters a single-electron description of the\nground state employing self-interaction correction (SIC) in the framework of\nlocal-density approximation strongly contaminates the high energy\nphotoionization cross sections with spurious oscillations for a subshell\ncontaining node(s). This effect is shown connected to the unphysical structure\nthat SIC generates in ensuing state-dependent radial potentials around a\nposition where the respective orbital density attains nodal zero. Non-local\nHartree-Fock that exactly eliminates the electron self-interaction is found\nentirely free from this effect. It is inferred that while SIC is largely\nunimportant in high photon-energies, any implementation of it within the local\nframe can induce unphysical oscillations in the high energy photospectra of\nmetal clusters pointing to a general need for caution in choosing appropriate\ntheoretical tools.",
"arxiv_id": "physics/0103032",
"authors": [
"M. E. Madjet",
"Himadri S. Chakraborty",
"Jan-M. Rost"
],
"categories": [
"physics.atm-clus",
"physics.atom-ph"
],
"doi": "10.1088/0953-4075/34/10/106",
"journal_ref": "J. Phys. B, 34 (2001) L345-L351",
"title": "Spurious oscillations from local self-interaction correction in high energy photoionization calculations for metal clusters",
"url": "https://arxiv.org/abs/physics/0103032"
},
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