2 papers
cs.DC2024
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…
physics.chem-ph2024
Acceleration without Disruption: DFT Software as a Service
Fusong Ju, Xinran Wei, Lin Huang +13
Density functional theory (DFT) has been a cornerstone in computational chemistry, physics, and materials science for decades, benefiting from advancements in computational power a…