Junjie Yang

Implementation of the Multigrid Gaussian-Plane-Wave Algorithm with GPU Acceleration in PySCF

Abstract 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 functional theory, as implemented in the GPU4PySCF module of PySCF. Our CUDA kernels employ a...