Concepedia

The N-body interatomic potential for molecular dynamics simulations of diffusion in tungsten

V. N. Maksimenko, A. I. Kartamyshev, D.O. Poletaev, Yu. R. Kolobov

Computational Materials Science · 2021 · 12 citations · 40 references

DOIFull text

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Concepts

References

40

Generalized Gradient Approximation Made Simple

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

, , +16

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

, , +15

Projector augmented-wave method

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

, , +17

Fast Parallel Algorithms for Short-Range Molecular Dynamics

Steven J. Plimpton · Journal of Computational Physics · 1995 · 44.6K citations

, , +10

Molecular dynamics with coupling to an external bath

Herman J. C. Berendsen, Johan P. M. Postma, Wilfred F. van Gunsteren et al. · The Journal of Chemical Physics · 1984 · 31K citations · Full text

, , +17