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GPU acceleration of plane-wave density functional theory calculations in Abinit

Lygatsika, Ioanna-Maria et al.
arXiv (All) · Papers
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materials-science
We report on the GPU port of the Abinit high-performance simulation code for plane-wave DFT calculations. Large-scale electronic structure calculations require computing the electronic wave function by solving the Kohn-Sham equations discretized over a large number of plane waves. Porting such calcu
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