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Enhancement of DFT-calculations at petascale: Nuclear Magnetic Resonance, Hybrid Density Functional Theory and Car-Parrinello calculations

Nicola Varini, Davide Ceresoli, Layla Martin-Samos, Ivan Girotto, Carlo Cavazzoni. Enhancement of DFT-calculations at petascale: Nuclear Magnetic Resonance, Hybrid Density Functional Theory and Car-Parrinello calculations. Computer Physics Communications, 184(8):1827-1833, 2013. [doi]

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