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

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

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...

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Bibliographic Details
Main Authors: Tobias Schmidt, Stephan Kümmel
Format: Article
Language:English
Published: MDPI AG 2016-09-01
Series:Computation
Subjects:
density-functional theory (DFT)
transition metals
density of states
hybrid functionals
Online Access:http://www.mdpi.com/2079-3197/4/3/33

Internet

http://www.mdpi.com/2079-3197/4/3/33

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