most citedFirst-principles study of ultrathin (2 \times 2) Gd nanowires encapsulated in carbon nanotubes

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cs.DC2014

Effects of Easy Hybrid Parallelization with CUDA for Numerical-Atomic-Orbital Density Functional Theory Calculation

Jae-Hyeon Parq, Erik Sevre, Sang-Mook Lee

We modified a MPI-friendly density functional theory (DFT) source code within hybrid parallelization including CUDA. Our objective is to find out how simple conversions within the…