ArticleThe journal of physical chemistry letters2021
Cerium Oxides without
Article in The journal of physical chemistry letters, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
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Who cites it
7 citing papers in PubMed.
- Optimization of Random Phase Approximation Calculations for Improved Energies of Molecules, Solids, and Surfaces.Journal of chemical theory and computation · 2026Article
- Hierarchical ceria nanoarchitecture enabling accelerated lattice oxygen activation for efficient redox reactions.Nature communications · 2026Article
- Optimizing Hubbard U parameters for enhanced description of electronic and magnetic properties in CrIScientific reports · 2025Article
- Ground States for Metals from Converged Coupled Cluster Calculations.The journal of physical chemistry letters · 2025Article
- Toward a Consistent Prediction of Defect Chemistry in CeOChemistry of materials : a publication of the American Chemical Society · 2023Article
- Cation-doping strategies for tuning of zirconia acid-base properties.Royal Society open science · 2022Article
- Cerium Oxides withoutThe journal of physical chemistry letters · 2021Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Electron transfer with changing occupation in the 4f subshell poses a considerable challenge for quantitative predictions in quantum chemistry. Using the example of cerium oxide, we identify the main deficiencies of common parameter-dependent one-electron approaches, such as density functional theory (DFT) with a Hubbard correction, or hybrid functionals. As a response, we present the first benchmark of ab initio many-electron theory for electron transfer energies and lattice parameters under periodic boundary conditions. We show that the direct random phase approximation clearly outperforms all DFT variations. From this foundation, we, then, systematically improve even further. Periodic second-order Møller-Plesset perturbation theory meanwhile manages to recover standard hybrid functional values. Using these approaches to eliminate parameter bias allows for highly accurate benchmarks of strongly correlated materials, the reliable assessment of various density functionals, and functional fitting via machine-learning.
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Registered trials
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