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

Nicola Varini, Davide Ceresoli, Layla Martin-Samos +2

One of the most promising techniques used for studying the electronic properties of materials is based on Density Functional Theory (DFT) approach and its extensions. DFT has been…