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physics.comp-ph2026
Accelerating Locality-Driven Integration in Quantum Chemistry with Block-Structured Matrix Multiplication
Xinran Wei, Yan Pan, Fusong Ju +8
Locality-driven integration is a pervasive computational pattern in quantum chemistry, arising whenever spatially localized basis functions interact through numerical quadrature or…
physics.comp-ph2026
FusionRCG: Orchestrating Recursive Computation Graphs across GPU Memory Hierarchies
Yihong Zhang, Xinran Wei, Junshi Chen +4
Evaluating high-dimensional integrals via deep hierarchical recurrences is a dominant cost in quantum chemistry. While CPUs manage these efficiently, GPUs suffer a critical mismatc…