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Molecular dynamics (MD) simulation is a powerful computational tool to study the behavior of macromolecular systems. But many simulations of this field are limited in spatial or temporal scale by the available computational resource. In…

Computational Physics · Physics 2010-01-22 Ji Xu , Ying Ren , Wei Ge , Xiang Yu , Xiaozhen Yang , Jinghai Li

The convex hull is a fundamental geometrical structure for many applications where groups of points must be enclosed or represented by a convex polygon. Although efficient sequential convex hull algorithms exist, and are constantly being…

Distributed, Parallel, and Cluster Computing · Computer Science 2022-09-27 Alan Keith , Héctor Ferrada , Cristóbal A. Navarro

We present a new adaptive parallel algorithm for the challenging problem of multi-dimensional numerical integration on massively parallel architectures. Adaptive algorithms have demonstrated the best performance, but efficient many-core…

Distributed, Parallel, and Cluster Computing · Computer Science 2021-06-24 Ioannis Sakiotis , Kamesh Arumugam , Marc Paterno , Desh Ranjan , Balša Terzić , Mohammad Zubair

Modern Graphics Processing Units (GPUs) are well provisioned to support the concurrent execution of thousands of threads. Unfortunately, different bottlenecks during execution and heterogeneous application requirements create imbalances in…

This work presents an updated and extended guide on methods of a proper acceleration of the Monte Carlo integration of stochastic differential equations with the commonly available NVIDIA Graphics Processing Units using the CUDA programming…

Computational Physics · Physics 2015-04-23 J. Spiechowicz , M. Kostur , L. Machura

Encrypted AI using fully homomorphic encryption (FHE) provides strong privacy guarantees; but its slow performance has limited practical deployment. Recent works proposed ASICs to accelerate FHE, but require expensive advanced manufacturing…

Cryptography and Security · Computer Science 2025-12-15 Siddharth Jayashankar , Joshua Kim , Michael B. Sullivan , Wenting Zheng , Dimitrios Skarlatos

Modern heterogeneous high-performance computing (HPC) systems powered by advanced graphics processing unit (GPU) architectures enable accelerating computing with unprecedented performance and scalability. Here, we present a GPU-accelerated…

Computational Physics · Physics 2025-12-29 Johanne Elise Vembe , Marcin Krotkiewski , Magnar Bjørgve , Morten Førre , Hicham Agueny

This work presents a GPU-accelerated solver for the unit commitment (UC) problem in large-scale power grids. The solver uses the Primal-Dual Hybrid Gradient (PDHG) algorithm to efficiently solve the relaxed linear subproblem, achieving…

Optimization and Control · Mathematics 2025-12-09 Hussein Sharadga , Javad Mohammadi

The widely-adopted practice is to train deep learning models with specialized hardware accelerators, e.g., GPUs or TPUs, due to their superior performance on linear algebra operations. However, this strategy does not employ effectively the…

Distributed, Parallel, and Cluster Computing · Computer Science 2020-04-21 Yujing Ma , Florin Rusu

As an important application of spatial databases in pathology imaging analysis, cross-comparing the spatial boundaries of a huge amount of segmented micro-anatomic objects demands extremely data- and compute-intensive operations, requiring…

Databases · Computer Science 2012-08-02 Kaibo Wang , Yin Huai , Rubao Lee , Fusheng Wang , Xiaodong Zhang , Joel H. Saltz

The numerical integration of stochastic trajectories to estimate the time to pass a threshold is an interesting physical quantity, for instance in Josephson junctions and atomic force microscopy, where the full trajectory is not accessible.…

Computational Physics · Physics 2018-02-15 Vincenzo Pierro , Luigi Troiano , Elena Mejuto , Giovannni Filatrella

Bayesian spectral deconvolution provides a data-driven framework for mathematical model selection and parameter estimation from spectral data. Although highly versatile, it becomes computationally expensive as the number of model…

Computation · Statistics 2026-04-07 Tomohiro Nabika , Yui Hayashi , Masato Okada

In this paper we implemented the algorithm we developed in [1] called 3DPIFCM in a parallel environment by using CUDA on a GPU. In our previous work we introduced 3DPIFCM which performs segmentation of images in noisy conditions and uses…

Computer Vision and Pattern Recognition · Computer Science 2020-02-07 Arie Agranonik , Maya Herman , Mark Last

Structural parameters are normally extracted from observed galaxies by fitting analytic light profiles to the observations. Obtaining accurate fits to high-resolution images is a computationally expensive task, requiring many model…

Instrumentation and Methods for Astrophysics · Physics 2015-03-17 Benjamin R. Barsdell , David G. Barnes , Christopher J. Fluke

The introduction of accelerator devices such as graphics processing units (GPUs) has had profound impact on molecular dynamics simulations and has enabled order-of-magnitude performance advances using commodity hardware. To fully reap these…

Computational Physics · Physics 2020-10-28 Szilárd Páll , Artem Zhmurov , Paul Bauer , Mark Abraham , Magnus Lundborg , Alan Gray , Berk Hess , Erik Lindahl

We discuss the CUDA approach to the simulation of pure gauge Lattice SU(2). CUDA is a hardware and software architecture developed by NVIDIA for computing on the GPU. We present an analysis and performance comparison between the GPU and CPU…

High Energy Physics - Lattice · Physics 2011-01-27 Nuno Cardoso , Pedro Bicudo

Latent Dirichlet Allocation(LDA) is a popular topic model. Given the fact that the input corpus of LDA algorithms consists of millions to billions of tokens, the LDA training process is very time-consuming, which may prevent the usage of…

Distributed, Parallel, and Cluster Computing · Computer Science 2018-03-14 Xiaolong Xie , Yun Liang , Xiuhong Li , Wei Tan

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…

Efficient methods for generating samples of wave packet trajectories are needed to build machine learning models for quantum dynamics. However, simulating such data by direct integration of the time-dependent Schrodinger equation can be…

Materials Science · Physics 2024-01-17 Rei Nagaya , Haruki Omatsu , Daniel M. Packwood

We introduce a GPU-accelerated multigrid Gaussian-Plane-Wave density fitting (FFTDF) approach for efficient Fock builds and nuclear gradient evaluations within Kohn-Sham density functional theory, as implemented in the GPU4PySCF module of…

Chemical Physics · Physics 2026-03-27 Rui Li , Xing Zhang , Qiming Sun , Yuanheng Wang , Junjie Yang , Garnet Kin-Lic Chan
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