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mpi-cuda
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Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software
dftdensity-functional-theorynwchemcomputational-chemistryhigh-performance-computingquantum-chemistryab-initiomaterial-sciencempi-cudaplane-waveelectronic-structure-calculationspseudopotentialsperiodic-boundary-conditionsfirst-principles-calculationskpointsplane-wave-density-functional-theorynwchemex
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Updated
Sep 3, 2026 - Fortran
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