Statistical variances of diffusional properties from ab initio molecular dynamics simulations

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Numerical Analysis, Engineering, Computational Chemistry +17

Fast Parallel Algorithms for Short-Range Molecular Dynamics

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Engineering, Fast Parallel Algorithms, Parallel Programming +6

<i>Ab initio</i>molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium

Georg Kresse, J. Häfner · Physical review. B, Condensed matter · 1994 · 22K citations

Engineering, Computational Chemistry, Chemistry +17

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

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Rationale for mixing exact exchange with density functional approximations

John P. Perdew, Matthias Ernzerhof, Kieron Burke · The Journal of Chemical Physics · 1996 · 6.4K citations

Spectral Theory, Engineering, Continuous Generalization +19