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We present DFT-FE 1.0, building on DFT-FE 0.6 [Comput. Phys. Commun. 246, 106853 (2020)], to conduct fast and accurate large-scale density functional theory (DFT) calculations (reaching ~ $100,000$ electrons) on both many-core CPU and…

Computational Physics · Physics 2022-08-31 Sambit Das , Phani Motamarri , Vishal Subramanian , David M. Rogers , Vikram Gavini

The growing scale and complexity of modern data centers present major challenges in balancing energy efficiency with outage risk. Although Deep Reinforcement Learning (DRL) shows strong potential for intelligent control, its deployment in…

Artificial Intelligence · Computer Science 2026-04-10 Qingang Zhang , Yuejun Yan , Guangyu Wu , Siew-Chien Wong , Jimin Jia , Zhaoyang Wang , Yonggang Wen

Deep Reinforcement Learning (DRL) has emerged as a promising approach for handling highly dynamic and nonlinear Active Flow Control (AFC) problems. However, the computational cost associated with training DRL models presents a significant…

Machine Learning · Computer Science 2024-09-27 Wang Jia , Hang Xu

Speculative decoding accelerates LLM inference by having a small drafter propose tokens that a larger target model verifies in parallel. Recent diffusion-based parallel drafters such as DFlash predict the full B-token block in one forward…

Machine Learning · Computer Science 2026-05-20 Tianyu Wu , Yu Yao , Zhenting Qi , Han Zheng , Zhuohan Wang , Haoran Ma , Lawrence Liao , Himabindu Lakkaraju , Ju Li , Yilun Du

Applications in science and engineering often require huge computational resources for solving problems within a reasonable time frame. Parallel supercomputers provide the computational infrastructure for solving such problems. A…

Distributed, Parallel, and Cluster Computing · Computer Science 2007-05-23 Rajesh Sudarsan , Calvin J. Ribbens

Retrieval-Augmented Generation (RAG) systems suffer from severe time-to-first-token (TTFT) bottlenecks due to long input sequences. Existing KV cache reuse methods face a fundamental trade-off: prefix caching requires identical prefixes…

Machine Learning · Computer Science 2026-05-22 Bin Yang , Qiuyu Leng , Jun Zeng , Zhenhua Wu

Decentralized federated learning (DFL) enables edge devices to collaboratively train models through local training and fully decentralized device-to-device (D2D) model exchanges. However, these energy-intensive operations often rapidly…

Machine Learning · Computer Science 2026-02-17 Kai Zhang , Xuanyu Cao , Khaled B. Letaief

Large language model (LLM) inference increasingly depends on multi-GPU execution, yet existing inference parallelization strategies require layer-wise inter-rank synchronization, making end-to-end performance sensitive to workload…

Distributed, Parallel, and Cluster Computing · Computer Science 2026-05-13 Wanqian Li , Jintao Peng , Zongfei Jing , Tianyu Zhang , Ze Long , Xianjie Qiao , Xiaoming Chen , Dongxu Yang , Kefeng Duan , June Yang

This paper proposes a scheme to efficiently execute distributed learning tasks in an asynchronous manner while minimizing the gradient staleness on wireless edge nodes with heterogeneous computing and communication capacities. The approach…

Distributed, Parallel, and Cluster Computing · Computer Science 2020-06-19 Umair Mohammad , Sameh Sorour

We present an accurate, efficient and massively parallel finite-element code, DFT-FE, for large-scale ab-initio calculations (reaching $\sim 100,000$ electrons) using Kohn-Sham density functional theory (DFT). DFT-FE is based on a local…

Computational Physics · Physics 2020-01-08 Phani Motamarri , Sambit Das , Shiva Rudraraju , Krishnendu Ghosh , Denis Davydov , Vikram Gavini

Graph processing systems are important in the big data domain. However, processing graphs in parallel often introduces redundant computations in existing algorithms and models. Prior work has proposed techniques to optimize redundancies for…

Distributed, Parallel, and Cluster Computing · Computer Science 2018-06-01 Shuang Song , Xu Liu , Qinzhe Wu , Andreas Gerstlauer , Tao Li , Lizy K. John

Efficient scheduling of parallel computation resources across multiple jobs is a fundamental problem in modern cloud/edge computing systems for many AI-based applications. Allocating more resources to a job accelerates its completion, but…

Distributed, Parallel, and Cluster Computing · Computer Science 2025-09-03 Chengzhang Li , Peizhong Ju , Atilla Eryilmaz , Ness Shroff

This letter investigates a cache-enabled multiuser mobile edge computing (MEC) system with dynamic task arrivals, taking into account the impact of proactive cache placement on the system's overall energy consumption. We consider that an…

Information Theory · Computer Science 2023-02-01 Jingxuan Liang , Hong Xing , Feng Wang , Vincent K. N. Lau

This paper presents a load balancing strategy for reaction rate evaluation and chemistry integration in reacting flow simulations. The large disparity in scales during combustion introduces stiffness in the numerical integration of the PDEs…

The rapidly increasing number of cores available in multicore processors does not necessarily lead directly to a commensurate increase in performance: programs written in conventional languages, such as C, need careful restructuring,…

Programming Languages · Computer Science 2015-01-28 Esraa Alwan , John Fitch , Julian Padget

The rapid growth of AI has fueled the expansion of accelerator- or GPU-based data centers. However, the rising operational energy consumption has emerged as a critical bottleneck and a major sustainability concern. Dynamic Voltage and…

Performance · Computer Science 2026-01-14 Jeffrey Spaan , Kuan-Hsun Chen , Ana-Lucia Varbanescu

Design space exploration (DSE) is critical for developing optimized hardware architectures, especially for AI workloads such as deep neural networks (DNNs) and large language models (LLMs), which require specialized acceleration. As model…

Hardware Architecture · Computer Science 2025-08-15 Arkapravo Ghosh , Abhishek Moitra , Abhiroop Bhattacharjee , Ruokai Yin , Priyadarshini Panda

Current high-performance computer systems used for scientific computing typically combine shared memory computational nodes in a distributed memory environment. Extracting high performance from these complex systems requires tailored…

Distributed, Parallel, and Cluster Computing · Computer Science 2018-01-14 Afshin Zafari , Elisabeth Larsson , Martin Tillenius

Latency and energy consumption are key metrics in the performance of deep neural network (DNN) accelerators. A significant factor contributing to latency and energy is data transfers. One method to reduce transfers or data is reusing data…

Hardware Architecture · Computer Science 2024-10-15 Michael Gilbert , Yannan Nellie Wu , Joel S. Emer , Vivienne Sze

Maximal Biclique Enumeration (MBE) holds critical importance in graph theory with applications extending across fields such as bioinformatics, social networks, and recommendation systems. However, its computational complexity presents…

Distributed, Parallel, and Cluster Computing · Computer Science 2025-05-23 Chou-Ying Hsieh , Chia-Ming Chang , Po-Hsiu Cheng , Sy-Yen Kuo