Fermi-Löwdin orbital self-interaction correction of adsorption energies on transition metal ions

Fermi-Löwdin orbital self-interaction correction of adsorption energies on transition metal ions

Density functional theory (DFT)-based descriptions of the adsorption of small molecules on transition metal ions are prone to self-interaction errors. Here, we show that such errors lead to a large over-estimation of adsorption energies of small molecules on Cu+, Zn+, Zn2+, and Mn+ in local spin den...

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Bibliographic Details
Main Authors: Jackson, K.A (Author), Johnson, J.K (Author), Peralta, J.E (Author), Perdew, J.P (Author), Sharkas, K. (Author), Withanage, K.P.K (Author)
Format: Article
Language:English
Published: American Institute of Physics Inc. 2022
Subjects:
Adsorption
Adsorption energies
Density functional theory
Density-functional-theory
Errors
Local spin density approximation
Metal ions
Molecules
Numerical methods
Orbitals
Perdew-burke-ernzerhof
Self-interaction corrections
Self-interaction error
Self-interactions
Small molecules
Transition metal compounds
Transition metal ions
Transition metals
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