Concepedia

LDA+U/GGA+U calculations of structural and electronic properties of CdTe: Dependence on the effective U parameter

Yelong Wu, Guangde Chen, Youzhang Zhu, Wan‐Jian Yin, Yanfa Yan, Mowafak Al‐Jassim, Stephen J. Pennycook

Computational Materials Science · 2014 · 42 citations · 38 references

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Concepts

References

38

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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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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Projector augmented-wave method

Peter E. Blöchl · Physical review. B, Condensed matter · 1994 · 90.8K citations

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Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

Georg Kresse, J. Furthmüller · Computational Materials Science · 1996 · 74.7K citations

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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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