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http://hdl.handle.net/2445/165969
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DC Field | Value | Language |
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dc.contributor.author | Notario Estévez, Almudena | - |
dc.contributor.author | Kozlov, Sergey | - |
dc.contributor.author | Viñes Solana, Francesc | - |
dc.contributor.author | Illas i Riera, Francesc | - |
dc.date.accessioned | 2020-06-17T08:59:30Z | - |
dc.date.available | 2020-06-17T08:59:30Z | - |
dc.date.issued | 2015 | - |
dc.identifier.issn | 1359-7345 | - |
dc.identifier.uri | http://hdl.handle.net/2445/165969 | - |
dc.description.abstract | 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. | - |
dc.format.extent | 4 p. | - |
dc.format.mimetype | application/pdf | - |
dc.language.iso | eng | - |
dc.publisher | Royal Society of Chemistry | - |
dc.relation.isformatof | Versió postprint del document publicat a: https://doi.org/10.1039/c4cc10427g | - |
dc.relation.ispartof | Chemical Communications, 2015, vol. 51, p. 5602-5605 | - |
dc.relation.uri | https://doi.org/10.1039/c4cc10427g | - |
dc.rights | (c) Notario Estévez, Almudena et al., 2015 | - |
dc.source | Articles publicats en revistes (Ciència dels Materials i Química Física) | - |
dc.subject.classification | Teoria del funcional de densitat | - |
dc.subject.classification | Estructura electrònica | - |
dc.subject.classification | Metalls de transició | - |
dc.subject.other | Density functionals | - |
dc.subject.other | Electronic structure | - |
dc.subject.other | Transition metals | - |
dc.title | Electronic-structure-based material descriptors: (in)dependence on self-interaction and Hartree-Fock exchange | - |
dc.type | info:eu-repo/semantics/article | - |
dc.type | info:eu-repo/semantics/acceptedVersion | - |
dc.identifier.idgrec | 655628 | - |
dc.date.updated | 2020-06-17T08:59:31Z | - |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | - |
Appears in Collections: | Articles publicats en revistes (Ciència dels Materials i Química Física) |
Files in This Item:
File | Description | Size | Format | |
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655628.pdf | 1.29 MB | Adobe PDF | View/Open |
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