title: Electronic-structure-based material descriptors: (in)dependence on self-interaction and Hartree-Fock exchange.
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 centers, and Hilbert transform highest peak descriptors are unaffected by self-interaction, while poor treatment of static correlation by hybrid functionals leads to an unbalanced description. Thus, descriptors have a general validity unbiased by a specific computational method.
authors.affiliation: Departament de Química Física & Institut de Química Teórica i Computacional (IQTCUB), Universitat de Barcelona, c/Martí i Franquès 1, 08028 Barcelona, Spain. francesc.vines@ub.edu.
authors.forename: A
authors.initials: A
authors.lastname: Notario-Estévez
authors.forename: S M
authors.initials: SM
authors.lastname: Kozlov
authors.forename: F
authors.initials: F
authors.lastname: Viñes
authors.forename: F
authors.initials: F
authors.lastname: Illas