Concepedia

Diffusivity of hydrogen and properties of point defects in beryllium investigated by DFT

L. Ferry, François Virot, Y. Ferro, D. Matveev, Ch. Linsmeier, M. Barrachin

Journal of Nuclear Materials · 2019 · 16 citations · 41 references

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41

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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QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

Paolo Giannozzi, Stefano Baroni, Nicola Bonini et al. · Journal of Physics Condensed Matter · 2009 · 28.8K citations · Full text

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A climbing image nudged elastic band method for finding saddle points and minimum energy paths

Graeme Henkelman, Blas P. Uberuaga, Hannes Jónsson · The Journal of Chemical Physics · 2000 · 21.2K citations

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First principles phonon calculations in materials science

Atsushi Togo, Isao Tanaka · Scripta Materialia · 2015 · 11.3K citations · Full text

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Phonons and related crystal properties from density-functional perturbation theory

Stefano Baroni, Stefano de Gironcoli, Andrea Dal Corso et al. · Reviews of Modern Physics · 2001 · 9.8K citations · Full text

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