most citedIntroducing GPU-acceleration into the Python-based Simulations of Chemistry Framework

4 citations · 4 across the 2 of their papers we have counts for

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physics.chem-ph2026

Implementation of the multigrid Gaussian-Plane-Wave algorithm with GPU acceleration in PySCF

Rui Li, Xing Zhang, Qiming Sun +3

We introduce a GPU-accelerated multigrid Gaussian-Plane-Wave density fitting (FFTDF) approach for efficient Fock builds and nuclear gradient evaluations within Kohn-Sham density fu…