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- W3136331475 abstract "High-throughput computational studies of lanthanide and actinide chemistry with density-functional theory are complicated by the need for Hubbard U corrections, which ensure localization of the f-electrons, but can lead to metastable states. This work presents a systematic investigation of the effects of both Hubbard U value and metastable states on the predicted structural and thermodynamic properties of four uranium compounds central to the field of nuclear fuels: UC, UN, UO2, and UCl3. We also assess the impact of the exchange-hole dipole moment (XDM) dispersion correction on the computed properties. Overall, the choice of Hubbard U value and inclusion of a dispersion correction cause larger variations in the computed geometric properties than result from metastable states. The weak dependence of structure optimization on metastable states should simplify future high-throughput calculations on actinides. Conversely, addition of the dispersion correction is found to offset the repulsion introduced by the Hubbard U term and provides greatly improved agreement with experiment for both cell volumes and heats of formation. The XDM dispersion correction is largely invariant to the chosen U value, making it a robust dispersion correction for actinide systems." @default.
- W3136331475 created "2021-03-29" @default.
- W3136331475 creator A5042950338 @default.
- W3136331475 creator A5052762138 @default.
- W3136331475 creator A5057923625 @default.
- W3136331475 date "2021-03-25" @default.
- W3136331475 modified "2023-09-25" @default.
- W3136331475 title "Interplay between London Dispersion, Hubbard <i>U</i>, and Metastable States for Uranium Compounds" @default.
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- W3136331475 doi "https://doi.org/10.1021/acs.jpca.0c10533" @default.
- W3136331475 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/33764761" @default.
- W3136331475 hasPublicationYear "2021" @default.
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