Adsorption and dissociation of high-pressure hydrogen on Fe (100) and Fe2O3 (001) surfaces: Combining DFT calculation and statistical thermodynamics

Generalized Gradient Approximation Made Simple

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Efficient iterative schemes for<i>ab initio</i>total-energy calculations using a plane-wave basis set

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Projector augmented-wave method

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Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

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A consistent and accurate<i>ab initio</i>parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

Stefan Grimme, Jens Antony, Stephan Ehrlich et al. · The Journal of Chemical Physics · 2010 · 53.8K citations

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