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We introduce the first version of GPU4PySCF, a module that provides GPU acceleration of methods in PySCF. As a core functionality, this provides a GPU implementation of two-electron repulsion integrals (ERIs) for contracted basis sets…

Computational Physics · Physics 2024-07-16 Rui Li , Qiming Sun , Xing Zhang , Garnet Kin-Lic Chan

Accurate simulation to dynamics of axial piston pump (APP) is essential for its design, manufacture and maintenance. However, limited by computation capacity of CPU device and traditional solvers, conventional iteration methods are…

Distributed, Parallel, and Cluster Computing · Computer Science 2025-11-11 Xin Yao , Yang Liu , Jin Jiang , Yesen Chen , Zhilong Chen , Hongkang Dong , Xiaofeng Wei , Teng Zhang , Dongyun Wang

The classical simulation of quantum algorithms is a crucial tool for circuit development, testing, and validation. Although acceleration using GPUs significantly reduces simulation time, most high-performance simulators rely on…

GPUs have become indispensable in high-performance computing, machine learning, and many other domains. Efficiently utilizing the memory subsystem on GPUs is critical for maximizing computing power through massive parallelism. Analyzing…

Distributed, Parallel, and Cluster Computing · Computer Science 2025-07-28 Yanbo Zhao , Jinku Cui , Zecheng Li , Shuyin Jiao , Xu Liu , Jiajia Li

We are improving one of the available lattice software packages HiRep by adding GPU acceleration supporting highly-optimized simulations on both NVIDIA and AMD GPUs. HiRep allows lattice simulations of theories with fermions in higher…

High Energy Physics - Lattice · Physics 2024-05-30 Sofie Martins , Erik Kjellgren , Emiliano Molinaro , Claudio Pica , Antonio Rago

4D Gaussian Splatting (4DGS) has recently emerged as a promising technique for capturing complex dynamic 3D scenes with high fidelity. It utilizes a 4D Gaussian representation and a GPU-friendly rasterizer, enabling rapid rendering speeds.…

Computer Vision and Pattern Recognition · Computer Science 2025-07-23 Xinjie Zhang , Zhening Liu , Yifan Zhang , Xingtong Ge , Dailan He , Tongda Xu , Yan Wang , Zehong Lin , Shuicheng Yan , Jun Zhang

Elegant is an accelerator physics and particle-beam dynamics code widely used for modeling and design of a variety of high-energy particle accelerators and accelerator-based systems. In this paper we discuss a recently developed version of…

Computational Physics · Physics 2018-11-22 J. R. King , I. V. Pogorelov , K. M. Amyx , M. Borland , R. Soliday

We present a Python/CuPy FX software correlator for small radio interferometer arrays and evaluate it on QUEST (Qilu University Explorer Survey Telescope). The system combines multi-threaded data ingest, pinned-memory host-device transfers,…

Probabilistic graphical models (PGMs) serve as a powerful framework for modeling complex systems with uncertainty and extracting valuable insights from data. However, users face challenges when applying PGMs to their problems in terms of…

Machine Learning · Computer Science 2024-05-29 Jiantong Jiang , Zeyi Wen , Peiyu Yang , Atif Mansoor , Ajmal Mian

Gaussian processes (GPs) are a widely used regression tool, but the cubic complexity of exact solvers limits their scalability. To address this challenge, we extend the GPRat library by incorporating a fully GPU-resident GP prediction…

Distributed, Parallel, and Cluster Computing · Computer Science 2026-02-24 Henrik Möllmann , Dirk Pflüger , Alexander Strack

We present a MATLAB-based framework for two- and three-dimensional fast Fourier transforms on multiple GPUs for large-scale numerical simulations using the pseudo-spectral Fourier method. The software implements two complementary multi-GPU…

Mathematical Software · Computer Science 2026-03-31 Maik Punke , Marco Salvalaglio

Quantitative MRI (qMRI) offers tissue-specific biomarkers that can be tracked over time or compared across populations; however, its adoption in clinical research is hindered by significant computational demands of parameter estimation.…

Image and Video Processing · Electrical Eng. & Systems 2025-12-01 Kwok-Shing Chan , Hansol Lee , Yixin Ma , Berkin Bilgic , Susie Y. Huang , Hong-Hsi Lee , José P. Marques

We discuss the use of the Discrete Element Method (DEM) to simulate the dynamics of granular systems made up of elements with nontrivial geometries. The DEM simulator is GPU accelerated and can handle elements whose shape is defined as the…

Computational Engineering, Finance, and Science · Computer Science 2023-07-10 Ruochun Zhang , Colin Vanden Heuvel , Alexander Schepelmann , Arno Rogg , Dimitrios Apostolopoulos , Samuel Chandler , Radu Serban , Dan Negrut

Many-particle continuous-time quantum walks (CTQWs) represent a resource for several tasks in quantum technology, including quantum search algorithms and universal quantum computation. In order to design and implement CTQWs in a realistic…

Quantum Physics · Physics 2017-10-02 Enrico Piccinini , Claudia Benedetti , Ilaria Siloi , Matteo G. A. Paris , Paolo Bordone

Speeding up computationally expensive problems, such as numerical simulations of large micromagnetic systems, requires efficient use of parallel computing infrastructures. While parallelism across space is commonly exploited in…

Computational Physics · Physics 2023-10-19 Robert Kraft , Sabri Koraltan , Markus Gattringer , Florian Bruckner , Dieter Suess , Claas Abert

Exascale computing delivers the raw power to simulate ever larger and more chemically realistic systems, but realizing this potential requires codes that can efficiently use thousands of processors. Our real-space multigrid (RMG) density…

Materials Science · Physics 2026-01-19 R. J. Morelock , S. Bagchi , E. L. Briggs , W. Lu , J. Bernholc , P. Ganesh

We introduce CVXPYgen, a tool for generating custom C code, suitable for embedded applications, that solves a parametrized class of convex optimization problems. CVXPYgen is based on CVXPY, a Python-embedded domain-specific language that…

Optimization and Control · Mathematics 2022-04-01 Maximilian Schaller , Goran Banjac , Steven Diamond , Akshay Agrawal , Bartolomeo Stellato , Stephen Boyd

Fast execution of complex quantum circuit simulations are crucial for verification of theoretical algorithms paving the way for their successful execution on the quantum hardware. However, the main stream CPU-based platforms for circuit…

Quantum Physics · Physics 2025-06-23 Ziqing Guo , Ziwen Pan , Jan Balewski

For decades, frustrated quantum magnets have been a seed for scientific progress and innovation in condensed matter. As much as the numerical tools for low-dimensional quantum magnetism have thrived and improved in recent years due to…

Strongly Correlated Electrons · Physics 2024-06-14 Tobias Müller , Dominik Kiese , Nils Niggemann , Björn Sbierski , Johannes Reuther , Simon Trebst , Ronny Thomale , Yasir Iqbal

Current trends in the computer graphics community propose leveraging the massive parallel computational power of GPUs to accelerate physically based simulations. Collision detection and solving is a fundamental part of this process. It is…

Graphics · Computer Science 2021-10-06 Hugo Bertiche , Meysam Madadi , Sergio Escalera
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