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Please use this identifier to cite or link to this item: https://hdl.handle.net/2445/165969
Electronic-structure-based material descriptors: (in)dependence on self-interaction and Hartree-Fock exchange
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Rational design of improved transition metal based materials mostly relies on their electronic structure descriptors, typically estimated by density functional theory and so unduly affected by self-interaction or static correlation errors. Here we show for all 30 transition metals that original or width-corrected d-band center, and Hilbert transform highest peak descriptors are unaffected by self-interaction, while poor treatment of static correlation by hybrids functionals leads to an unbalanced description. Thus descriptors have a general validity unbiased by a specific computational method.
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NOTARIO ESTÉVEZ, Almudena, et al. Electronic-structure-based material descriptors: (in)dependence on self-interaction and Hartree-Fock exchange. Chemical Communications. 2015. Vol. 51, num. 5602-5605. ISSN 1359-7345. [consulted: 9 of October of 2026]. Available at: https://hdl.handle.net/2445/165969