Taming multiple valency with density functionals: A case study of defective ceria

By S. Fabris, Stefano de Gironcoli, Stefano Baroni, G. Vicario, G. Balducci. 2005

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Quantum‐mechanical condensed matter simulations with CRYSTAL (2018, background): “Even though a similar strategy can be also adopted when working in terms of plane-wave basis sets (Allen & Watson, 2014; Fabris et al., 2005; Jiang et al., 2012), this is not routinely done and the control over specific electronic and magnetic configurations might become problematic (Gillen et al.”
Gold-supported cerium-doped NiOx catalysts for water oxidation (2016, positive): “The U eff (Ni) value was taken from the Materials Project database 47 , while the U eff (Ce) value was adopted from self-consistent calculations by Fabris et al. 48 using the linear response approach.”
Maximally-localized Wannier Functions: Theory and Applications (2011, methodology): “In fact, MLWFs have been successfully used as Hubbard projectors (Anisimov et al., 2007; Fabris et al., 2005; Miyake and Aryasetiawan, 2008), and it has been argued that their shape can constitute an additional degree of freedom in the calculations (O’Regan et al., 2010), provided their localized,…”
CO oxidation by Pd supported on CeO2(100) and CeO2(111) facets (2019, methodology): “[49] using the linear response approach of Cococcioni and de Gironcoli [50].”