Concepedia

DFT calculations of hydrogen diffusion and phase transformations in magnesium

Konstantin Klyukin, Marina G. Shelyapina, D. Fruchart

Journal of Alloys and Compounds · 2015 · 50 citations · 54 references

DOI

Concepts

References

54

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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Nudged elastic band method for finding minimum energy paths of transitions

Hannes Jónsson, G.A. Mills, Karsten W. Jacobsen · 1998 · 2.1K citations

, , +13

Green’s-function approach to linear response in solids

Stefano Baroni, Paolo Giannozzi, Andrea Testa · Physical Review Letters · 1987 · 2.1K citations

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