4 papers
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…
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…
GPU Accelerated Minimal Auxiliary Basis Approach TDDFT for Large Organic Molecules
Zehao Zhou, Xiaojie Wu, Yanheng Li +5
We introduce a GPU-accelerated implementation of time-dependent density functional theory with the minimal auxiliary basis approach (TDDFT-risp) in GPU4PySCF, together with large s…
Matryoshka: Optimization of Dynamic Diverse Quantum Chemistry Systems via Elastic Parallelism Transformation
Tuowei Wang, Kun Li, Donglin Bai +6
AI infrastructures, predominantly GPUs, have delivered remarkable performance gains for deep learning. Conversely, scientific computing, exemplified by quantum chemistry systems, s…