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

TitleEnhancement of DFT-calculations at petascale: Nuclear Magnetic Resonance, Hybrid Density Functional Theory and Car-Parrinello calculations
Publication TypeJournal Article
Year of Publication2013
AuthorsVarini, N, Ceresoli, D, Martin-Samos, L, Girotto, I, Cavazzoni, C
JournalComputer Physics Communications
Volume184
Pagination1827–1833
Date Publishedaug
DOI10.1016/j.cpc.2013.03.003