NDFT: Accelerating Density Functional Theory Calculations via Hardware/Software Co-Design on Near-Data Computing System

Linear-response time-dependent Density Functional Theory (LR-TDDFT) is a widely used method for accurately predicting the excited-state properties of physical systems. Previous works have attempted to accelerate LR-TDDFT using heterogeneous systems such as GPUs, FPGAs, and the Sunway architecture. H...

Celý popis

Uloženo v:
Podrobná bibliografie
Vydáno v:2025 62nd ACM/IEEE Design Automation Conference (DAC) s. 1 - 7
Hlavní autoři: Jiang, Qingcai, Tu, Buxin, Hao, Xiaoyu, Chen, Junshi, An, Hong
Médium: Konferenční příspěvek
Jazyk:angličtina
Vydáno: IEEE 22.06.2025
Témata:
Density functional theory
Design automation
Field programmable gate arrays
Graphics processing units
Hardware/Software Co-Design
Kernel
Memory management
Near-Data Processing
Processor scheduling
Scalability
Workload Scheduling
On-line přístup:Získat plný text
Tagy: Přidat tag
Žádné tagy, Buďte první, kdo vytvoří štítek k tomuto záznamu!
Popis
Shrnutí:Linear-response time-dependent Density Functional Theory (LR-TDDFT) is a widely used method for accurately predicting the excited-state properties of physical systems. Previous works have attempted to accelerate LR-TDDFT using heterogeneous systems such as GPUs, FPGAs, and the Sunway architecture. However, a major drawback of these approaches is the constant data movement between host memory and the memory of the heterogeneous systems, which results in substantial data movement overhead. Moreover, these works focus primarily on optimizing the compute-intensive portions of LR-TDDFT, despite the fact that the calculation steps are fundamentally memory-bound.To address these challenges, we propose NDFT, a Near-Data Density Functional Theory framework. Specifically, we design a novel task partitioning and scheduling mechanism to offload each part of LR-TDDFT to the most suitable computing units within a CPU-NDP system. Additionally, we implement a hardware/software co-optimization of a critical kernel in LR-TDDFT to further enhance performance on the CPU-NDP system. Our results show that NDFT achieves performance improvements of 5.2x and 2.5x over CPU and GPU baselines, respectively, on a large physical system.
DOI:10.1109/DAC63849.2025.11133299