Skala is a neural XC functional trained on wavefunction data that beats state-of-the-art hybrids on main-group chemistry benchmarks at semi-local computational cost.
Introducing GPU acceleration into the Python-based simulations of chemistry framework
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FusionRCG uses liveness-aware graph orchestration, Cartesian-to-spherical fusion, and multi-tier kernels to cut intermediate data by up to 7.7x and deliver 3.09x SCF speedup on A100 GPUs.
A derivation of the Obara-Saika vertical recurrence for Gaussian ERIs is obtained solely from differential relations among basis functions, producing a hierarchical organization of the recursion.
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FusionRCG: Orchestrating Recursive Computation Graphs across GPU Memory Hierarchies
FusionRCG uses liveness-aware graph orchestration, Cartesian-to-spherical fusion, and multi-tier kernels to cut intermediate data by up to 7.7x and deliver 3.09x SCF speedup on A100 GPUs.