Concepedia

First-principles study on microstructure of CaO-Al2O3-B2O3 slag

Chen Zhang, Yu-qi Kong, Ting Wu, Jie Lei, Guang-da Bao, Haichuan Wang

Journal of Molecular Liquids · 2022 · 14 citations · 42 references

DOI

Concepts

References

42

Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text

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A consistent and accurate<i>ab initio</i>parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

Stefan Grimme, Jens Antony, Stephan Ehrlich et al. · The Journal of Chemical Physics · 2010 · 56.9K citations

, , +14

Separable dual-space Gaussian pseudopotentials

Stefan Goedecker, M. P. Teter, Jürg Hutter · Physical review. B, Condensed matter · 1996 · 7.4K citations · Full text

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Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach

Joost VandeVondele, Matthias Krack, Fawzi Mohamed et al. · Computer Physics Communications · 2005 · 5.7K citations · Full text

, , +14

Classification of chemical bonds based on topological analysis of electron localization functions

Bernard Silvi, Andreas Savin · Nature · 1994 · 4.3K citations

, , +15