City Vibes 🎀
城市律动 🎀
📷 Zeiss IKON Super Ikonta 533/16
🎞️ Ilford HP5 Plus 400, expired 1993
If you like my work, buy me a coffee from PayPal #filmphotography
Implementation of the multigrid Gaussian-Plane-Wave algorithm with GPU acceleration in PySCF
Rui Li, Xing Zhang, Qiming Sun, Yuanheng Wang, Junjie Yang, Garnet Kin-Lic Chan
https://arxiv.org/abs/2603.24881 https://arxiv.org/pdf/2603.24881 https://arxiv.org/html/2603.24881
arXiv:2603.24881v1 Announce Type: new
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 grid-based parallelization strategy for contracting Gaussian basis function pairs and achieve up to 80% of the FP64 peak performance on NVIDIA GPUs, with no loss of efficiency for high angular momentum (up to f-shell) functions. Benchmark calculations on molecules and solids with up to 1536 atoms and 20480 basis functions show up to 25x speedup on an H100 GPU relative to the CPU implementation on a 28-core shared memory node. For a 256-water cluster, the ground-state energy and nuclear gradients can be computed in ~30 seconds on a single H100 GPU. This implementation serves as an open-source foundation for many applications, such as ab initio molecular dynamics and high-throughput calculations.
toXiv_bot_toot
Prolegomena zur kulturellen Rekodierung der Erdbeere.
https://www.nytimes.com/card/2026/03/16/world/asia/south-korea-strawberry-farming?unlocked_article_code=1.T1A.GwmE.2olQrwTcdlGn&smid=u…