most citedGPU Acceleration of Collinear and Noncollinear DFT Using a Numerical Atomic Orbital-Based DFT Code

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physics.comp-ph2026★ 1 cited

GPU Acceleration of Collinear and Noncollinear DFT Using a Numerical Atomic Orbital-Based DFT Code

Hiroyuki Kawai, Takuya Sekikawa, Taisuke Ozaki +1

We implement GPU acceleration of collinear and noncollinear density functional theory (DFT) calculations in the numerical atomic orbitals (NAOs) code OpenMX by offloading matrix mu…