The Influence of One-Electron Self-Interaction on d-Electrons
AbstractWe 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
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Schmidt, T.; Kümmel, S. The Influence of One-Electron Self-Interaction on d-Electrons. Computation 2016, 4, 33.
Schmidt T, Kümmel S. The Influence of One-Electron Self-Interaction on d-Electrons. Computation. 2016; 4(3):33.Chicago/Turabian Style
Schmidt, Tobias; Kümmel, Stephan. 2016. "The Influence of One-Electron Self-Interaction on d-Electrons." Computation 4, no. 3: 33.
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