Concepedia

Direct comparison between two structural models by DFT calculations

Ary R. Ferreira, Mateus José Fernandes Martins, Elena V. Konstantinova, Rodrigo B. Capaz, Wladmir F. Souza, Sandra S. X. Chiaro, Alexandre A. Leitão

Journal of Solid State Chemistry · 2011 · 69 citations · 44 references

DOI

Concepts

References

44

Special points for Brillouin-zone integrations

Hendrik J. Monkhorst, J.D. Pack · Physical review. B, Solid state · 1976 · 70.3K citations

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Self-Consistent Equations Including Exchange and Correlation Effects

W. Kohn, L. J. Sham · Physical Review · 1965 · 63.2K citations · Full text

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Accurate and simple analytic representation of the electron-gas correlation energy

John P. Perdew, Yue Wang · Physical review. B, Condensed matter · 1992 · 24.9K citations

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Soft self-consistent pseudopotentials in a generalized eigenvalue formalism

David Vanderbilt · Physical review. B, Condensed matter · 1990 · 22.9K citations

, , +13

A fast and robust algorithm for Bader decomposition of charge density

Graeme Henkelman, Andri Arnaldsson, Hannes Jónsson · Computational Materials Science · 2005 · 10.4K citations

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