Concepedia

Toward a Consistent Prediction of Defect Chemistry in CeO<sub>2</sub>

Xingfan Zhang, Lei Zhu, Qing Hou, Jingcheng Guan, You Lü, Thomas W. Keal, John Buckeridge, C. Richard A. Catlow, Alexey A. Sokol

Chemistry of Materials · 2022 · 55 citations · 132 references

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Concepts

Abstract

, as well as a prototype for developing robust interatomic potentials for other defective crystals.

References

132

Efficient iterative schemes for<i>ab initio</i>total-energy calculations using a plane-wave basis set

Georg Kresse, J. Furthmüller · Physical review. B, Condensed matter · 1996 · 120.5K citations

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Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy

Florian Weigend, Reinhart Ahlrichs · Physical Chemistry Chemical Physics · 2005 · 29.9K citations

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Toward reliable density functional methods without adjustable parameters: The PBE0 model

Carlo Adamo, Vincenzo Barone · The Journal of Chemical Physics · 1999 · 18.9K citations

, , +9

Dynamical Theory of Crystal Lattices

Max Born, Kun Huang, M. Lax · American Journal of Physics · 1955 · 10.6K citations

, , +9

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

Marat Valiev, Eric J. Bylaska, Niranjan Govind et al. · Computer Physics Communications · 2010 · 5.8K citations

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