Understanding the interactions between lithium polysulfides and N-doped graphene using density functional theory calculations

Generalized Gradient Approximation Made Simple

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Numerical Analysis, Engineering, Machine Learning +19

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 · 116.1K citations

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Projector augmented-wave method

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From ultrasoft pseudopotentials to the projector augmented-wave method

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A fast and robust algorithm for Bader decomposition of charge density

Graeme Henkelman, Andri Arnaldsson, Hannes Jónsson · Computational Materials Science · 2005 · 10K citations

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