dorsal/arxiv
View SchemaTwo Avenues to Self-Interaction Correction within Kohn-Sham Theory: Unitary Invariance is the Shortcut
| Authors | Stephan Kümmel, John P. Perdew |
|---|---|
| Categories | |
| ArXiv ID | physics/0301039 |
| URL | https://arxiv.org/abs/physics/0301039 |
| DOI | 10.1080/0026897031000094506 |
Abstract
The most widely-used density functionals for the exchange-correlation energy are inexact for one-electron systems. Their self-interaction errors can be severe in some applications. The problem is not only to correct the self-interaction error, but to do so in a way that will not violate size-consistency and will not go outside the standard Kohn-Sham density functional theory. The solution via the optimized effective potential (OEP) method will be discussed, first for the Perdew-Zunger self-interaction correction (whose performance for molecules is briefly summarized) and then for the more modern self-interaction corrections based upon unitarily-invariant indicators of iso-orbital regions. For the latter approaches, the OEP construction is greatly simplified. The kinetic-energy-based iso-orbital indicator $\tau^W_\sigma(\re)/\tau_\sigma(\re)$ will be discussed and plotted, along with an alternative exchange-based indicator.
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"abstract": "The most widely-used density functionals for the exchange-correlation energy\nare inexact for one-electron systems. Their self-interaction errors can be\nsevere in some applications. The problem is not only to correct the\nself-interaction error, but to do so in a way that will not violate\nsize-consistency and will not go outside the standard Kohn-Sham density\nfunctional theory. The solution via the optimized effective potential (OEP)\nmethod will be discussed, first for the Perdew-Zunger self-interaction\ncorrection (whose performance for molecules is briefly summarized) and then for\nthe more modern self-interaction corrections based upon unitarily-invariant\nindicators of iso-orbital regions. For the latter approaches, the OEP\nconstruction is greatly simplified. The kinetic-energy-based iso-orbital\nindicator $\\tau^W_\\sigma(\\re)/\\tau_\\sigma(\\re)$ will be discussed and plotted,\nalong with an alternative exchange-based indicator.",
"arxiv_id": "physics/0301039",
"authors": [
"Stephan K\u00fcmmel",
"John P. Perdew"
],
"categories": [
"physics.chem-ph",
"physics.atm-clus"
],
"doi": "10.1080/0026897031000094506",
"title": "Two Avenues to Self-Interaction Correction within Kohn-Sham Theory: Unitary Invariance is the Shortcut",
"url": "https://arxiv.org/abs/physics/0301039"
},
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