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Computation 2016, 4(3), 33; doi:10.3390/computation4030033

The Influence of One-Electron Self-Interaction on d-Electrons

Theoretical Physics IV, University of Bayreuth, 95440 Bayreuth, Germany
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Academic Editor: Karlheinz Schwarz
Received: 31 May 2016 / Revised: 25 August 2016 / Accepted: 31 August 2016 / Published: 6 September 2016
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Abstract

We investigate four diatomic molecules containing transition metals using two variants of hybrid functionals. We compare global hybrid functionals that only partially counteract self-interaction to local hybrid functionals that are designed to be formally free from one-electron self-interaction. As d-orbitals are prone to be particularly strongly influenced by self-interaction errors, one may have expected that self-interaction-free local hybrid functionals lead to a qualitatively different Kohn–Sham density of states than global hybrid functionals. Yet, we find that both types of hybrids lead to a very similar density of states. For both global and local hybrids alike, the intrinsic amount of exact exchange plays the dominant role in counteracting electronic self-interaction, whereas being formally free from one-electron self-interaction seems to be of lesser importance. View Full-Text
Keywords: density-functional theory (DFT); transition metals; density of states; hybrid functionals density-functional theory (DFT); transition metals; density of states; hybrid functionals
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Schmidt, T.; Kümmel, S. The Influence of One-Electron Self-Interaction on d-Electrons. Computation 2016, 4, 33.

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