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Atomate: A high-level interface to generate, execute, and analyze computational materials science workflows

Kiran Mathew, Joseph H. Montoya, Alireza Faghaninia, Shyam Dwarakanath, Muratahan Aykol, Hanmei Tang, Iek‐Heng Chu, Tess Smidt, Brandon Bocklund, Matthew K. Horton,

Computational Materials Science · 2017 · 368 citations · 47 references

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47

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

, , +15

From ultrasoft pseudopotentials to the projector augmented-wave method

Georg Kresse, Daniel P. Joubert · Physical review. B, Condensed matter · 1999 · 83.6K 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

, , +14

Fast Parallel Algorithms for Short-Range Molecular Dynamics

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

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