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We describe our contribution as industrial stakeholders to the existing open-source GPU4PySCF project (https: //github.com/pyscf/gpu4pyscf), a GPU-accelerated Python quantum chemistry package. We have integrated GPU acceleration into other…

Conventional approaches for modulating thermal conductivity usually rely on structural modifications and therefore cannot achieve reversible in situ regulation. Targeted phonon excitation has recently emerged as a promising strategy for…

Materials Science · Physics 2026-05-13 Tianhao Li , Yangjun Qin , Dongkai Pan , Shixian Liu , Han Meng , Nuo Yang

Sparse Matricized Tensor Times Khatri-Rao Product (spMTTKRP) is the bottleneck kernel of sparse tensor decomposition. In this work, we propose a GPU-based algorithm design to address the key challenges in accelerating spMTTKRP computation,…

Distributed, Parallel, and Cluster Computing · Computer Science 2024-05-15 Sasindu Wijeratne , Rajgopal Kannan , Viktor Prasanna

Many of the most performant deep learning models today in fields like language and image understanding are fine-tuned models that contain billions of parameters. In anticipation of workloads that involve serving many of such large models to…

Distributed, Parallel, and Cluster Computing · Computer Science 2023-06-27 Daniel Zou , Xinchen Jin , Xueyang Yu , Hao Zhang , James Demmel

Graphics Processing Units (GPUs) are now powerful and flexible systems adapted and used for other purposes than graphics calculations (General Purpose computation on GPU -- GPGPU). We present here a prototype to be integrated into…

Distributed, Parallel, and Cluster Computing · Computer Science 2007-06-13 Sylvain Collange , Marc Daumas , David Defour

Prediction of lattice thermal conductivity is important to many applications and technologies, especially for high-throughput materials screening. However, the state-of-the-art method based on three-phonon scattering process is bound with…

Computational Physics · Physics 2019-05-24 Han Xie , Xiaokun Gu , Hua Bao

Graphics Processing Units (GPUs) support dynamic voltage and frequency scaling (DVFS) in order to balance computational performance and energy consumption. However, there still lacks simple and accurate performance estimation of a given GPU…

Performance · Computer Science 2018-06-14 Qiang Wang , Xiaowen Chu

Three-dimensional neutron transport calculations using the Method of Characteristics (MOC) are highly regarded for their exceptional computational efficiency, precision, and stability. Nevertheless, when dealing with extensive-scale…

Distributed, Parallel, and Cluster Computing · Computer Science 2025-03-25 Faguo Zhou , Shunde Li , Rong Xue , Lingkun Bu , Ningming Nie , Peng Shi , Jue Wang , Yun Hu , Zongguo Wang , Yangang Wang , Qinmeng Yang , Miao Yu

In the last few years, the memory requirements to train state-of-the-art neural networks have far exceeded the DRAM capacities of modern hardware accelerators. This has necessitated the development of efficient algorithms to train these…

Machine Learning · Computer Science 2023-05-16 Siddharth Singh , Abhinav Bhatele

We present an accelerated and hardware parallelized integral-equation solver for the problem of acoustic scattering by a two-dimensional surface in three-dimensional space. The approach is based, in part, on the novel Interpolated Factored…

Numerical Analysis · Mathematics 2022-11-01 Edwin Jimenez , Christoph Bauinger , Oscar P. Bruno

FFT (fast Fourier transform) plays a very important role in many fields, such as digital signal processing, digital image processing and so on. However, in application, FFT becomes a factor of affecting the processing efficiency, especially…

Distributed, Parallel, and Cluster Computing · Computer Science 2017-07-25 Fan Zhang , Chen Hu , Qiang Yin , Wei Hu

In this work we propose an accelerated stochastic learning system for very large-scale applications. Acceleration is achieved by mapping the training algorithm onto massively parallel processors: we demonstrate a parallel, asynchronous GPU…

Machine Learning · Computer Science 2017-02-24 Thomas Parnell , Celestine Dünner , Kubilay Atasu , Manolis Sifalakis , Haris Pozidis

To analyze large sets of grid states, e.g. when evaluating the impact from the uncertainties of the renewable generation with probabilistic Monte Carlo simulation or in stationary time series simulation, large number of power flow…

Computational Engineering, Finance, and Science · Computer Science 2021-04-29 Zhenqi Wang , Sebastian Wende-von Berg , Martin Braun

This work presents a GPU thread mapping approach that allows doing fast parallel stencil-like computations on discrete fractals using their compact representation. The intuition behind is to employ two GPU tensor-core accelerated thread…

Distributed, Parallel, and Cluster Computing · Computer Science 2021-10-26 Felipe A. Quezada , Cristóbal A. Navarro

Recently, first principle-based prediction of lattice thermal conductivity $\kappa$ from the perturbation theory has achieved significant success. However, it only includes three-phonon scattering due to the assumption that four-phonon and…

Mesoscale and Nanoscale Physics · Physics 2016-01-20 Tianli Feng , Xiulin Ruan

The torrential influx of floating-point data from domains like IoT and HPC necessitates high-performance lossless compression to mitigate storage costs while preserving absolute data fidelity. Leveraging GPU parallelism for this task…

Databases · Computer Science 2025-11-12 Zheng Li , Weiyan Wang , Ruiyuan Li , Chao Chen , Xianlei Long , Linjiang Zheng , Quanqing Xu , Chuanhui Yang

Structuring materials is one mechanism to influence the thermal conductivity and thus thermoelectric efficiency. In order to investigate the scattering of phonons in multilayer structures we developed a beam matching technique, which is…

Mesoscale and Nanoscale Physics · Physics 2015-12-08 Debanjan Basu , Peter Blöchl

GPU-embedded systems have gained popularity across various domains due to their efficient power consumption. However, in order to meet the demands of real-time or time-consuming applications running on these systems, it is crucial for them…

Distributed, Parallel, and Cluster Computing · Computer Science 2023-11-17 Adrian Perez Dieguez , Margarita Amor Lopez

Machine learning algorithms are becoming increasingly prevalent and performant in the reconstruction of events in accelerator-based neutrino experiments. These sophisticated algorithms can be computationally expensive. At the same time, the…

Recent years have witnessed a rapid advancement in GPU technology, establishing it as a formidable high-performance parallel computing technology with superior floating-point computational capabilities compared to traditional CPUs. This…

Distributed, Parallel, and Cluster Computing · Computer Science 2024-04-18 Xinyao Yi , Yuxin Qiao