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Computation 2016, 4(3), 33;

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

Theoretical Physics IV, University of Bayreuth, 95440 Bayreuth, Germany
Author to whom correspondence should be addressed.
Academic Editor: Karlheinz Schwarz
Received: 31 May 2016 / Revised: 25 August 2016 / Accepted: 31 August 2016 / Published: 6 September 2016
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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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Schmidt, T.; Kümmel, S. The Influence of One-Electron Self-Interaction on d-Electrons. Computation 2016, 4, 33.

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