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This article introduces a highly parallel algorithm for molecular dynamics simulations with short-range forces on single node multi- and many-core systems. The algorithm is designed to achieve high parallel speedups for strongly…

Computational Physics · Physics 2013-11-20 R. Meyer

In this work, we present an extension of Gaussian process (GP) models with sophisticated parallelization and GPU acceleration. The parallelization scheme arises naturally from the modular computational structure w.r.t. datapoints in the…

Distributed, Parallel, and Cluster Computing · Computer Science 2014-10-21 Zhenwen Dai , Andreas Damianou , James Hensman , Neil Lawrence

To enhance solution accuracy and training efficiency in neural network approximation to partial differential equations, partitioned neural networks can be used as a solution surrogate instead of a single large and deep neural network…

Numerical Analysis · Mathematics 2023-08-17 Hee Jun Yang , Hyea Hyun Kim

This paper presents a novel meta algorithm, Partition-Merge (PM), which takes existing centralized algorithms for graph computation and makes them distributed and faster. In a nutshell, PM divides the graph into small subgraphs using our…

Data Structures and Algorithms · Computer Science 2013-09-25 Vincent Blondel , Kyomin Jung , Pushmeet Kohli , Devavrat Shah

We establish a well-posedness and error-estimation framework that solves Hamilton-Jacobi equations by minimizing the least-squares residual of monotone finite-difference discretizations. This approach also applies naturally to second-order…

Numerical Analysis · Mathematics 2026-05-13 Olivier Bokanowski , Carlos Esteve-Yagüe , Richard Tsai

The solution of sparse symmetric positive definite linear systems is an important computational kernel in large-scale scientific and engineering modeling and simulation. We will solve the linear systems using a direct method, in which a…

Distributed, Parallel, and Cluster Computing · Computer Science 2025-02-13 M. Ozan Karsavuran , Esmond G. Ng , Barry W. Peyton

Computing fixed-radius near-neighbor graphs is an important first step for many data analysis algorithms. Near-neighbor graphs connect points that are close under some metric, endowing point clouds with a combinatorial structure. As…

Distributed, Parallel, and Cluster Computing · Computer Science 2025-10-17 Gabriel Raulet , Dmitriy Morozov , Aydin Buluc , Katherine Yelick

Simulating large-scale microswimmer dynamics in viscous fluid poses significant challenges due to the coupled high spatial and temporal complexity. Conventional high-performance computing (HPC) methods often address these two dimensions in…

Distributed, Parallel, and Cluster Computing · Computer Science 2026-04-15 Ruixiang Huang , Weifan Liu

The vision of super computer at every desk can be realized by powerful and highly parallel CPUs or GPUs or APUs. Graphics processors once specialized for the graphics applications only, are now used for the highly computational intensive…

Distributed, Parallel, and Cluster Computing · Computer Science 2012-04-16 Chittampally Vasanth Raja , Srinivas Balasubramanian , Prakash S Raghavendra

This manuscript presents an efficient solver for the linear system that arises from the Hierarchical Poincar\'e-Steklov (HPS) discretization of three dimensional variable coefficient Helmholtz problems. Previous work on the HPS method has…

Numerical Analysis · Mathematics 2023-01-18 José Pablo Lucero Lorca , Natalie Beams , Damien Beecroft , Adrianna Gillman

We explore the utilization of higher-order discretization techniques in optimizing the gate count needed for quantum computer based solutions of partial differential equations. To accomplish this, we present an efficient approach for…

Quantum Physics · Physics 2024-12-30 Boris Arseniev , Dmitry Guskov , Richik Sengupta , Igor Zacharov

We discuss an approach for solving sparse or dense banded linear systems ${\bf A} {\bf x} = {\bf b}$ on a Graphics Processing Unit (GPU) card. The matrix ${\bf A} \in {\mathbb{R}}^{N \times N}$ is possibly nonsymmetric and moderately large;…

Distributed, Parallel, and Cluster Computing · Computer Science 2015-09-29 Ang Li , Radu Serban , Dan Negrut

Singular value decomposition (SVD) is widely used for dimensionality reduction and noise suppression, and it plays a pivotal role in numerous scientific and engineering applications. As the dimensions of the matrix grow rapidly, the…

Distributed, Parallel, and Cluster Computing · Computer Science 2025-11-26 Fangqiang Du , Sixuan Chong , Zixuan Huang , Rui Qin , Fengnan Mi , Caibao Hu , Jiangang Chen

We present a shared memory implementation of a parallel algorithm, called delta-stepping, for solving the single source shortest path problem for directed and undirected graphs. In order to reduce synchronization costs we make some…

Distributed, Parallel, and Cluster Computing · Computer Science 2017-02-21 M. Kranjčević , D. Palossi , S. Pintarelli

In this paper we describe HeSP, a complete simulation framework to study a general task scheduling-partitioning problem on heterogeneous architectures, which treats recursive task partitioning and scheduling decisions on equal footing.…

Distributed, Parallel, and Cluster Computing · Computer Science 2016-02-18 Anton Rey , Francisco D. Igual , Manuel Prieto-Matías

The rapid rise of scientific machine learning (SciML) has expanded the role of differentiable modeling, surrogate modeling, and data-driven constitutive laws in large-scale simulation. The JAX framework provides an attractive environment…

Mathematical Software · Computer Science 2026-04-27 Alberto Cattaneo , M Keith Ballard , Robert M. Kirby , Varun Shankar

GPUs have significantly accelerated first-order methods for large-scale optimization, especially in continuous optimization. However, this success has not transferred cleanly to problems with discrete variables, combinatorial structure, and…

Machine Learning · Computer Science 2026-05-22 Jiachang Liu , Andrea Lodi

In this paper, we describe a new algorithm that approximates the extreme eigenvalue/eigenvector pairs of a symmetric matrix. The proposed algorithm can be viewed as an extension of the Jacobi eigenvalue method for symmetric matrices…

Numerical Analysis · Mathematics 2025-09-16 Cristian Rusu

This paper addresses the efficient computation of Jacobian matrices for programs composed of sequential differentiable subprograms. By representing the overall Jacobian as a chain product of the Jacobians of these subprograms, we reduce the…

Discrete Mathematics · Computer Science 2025-05-12 Simon Märtens , Uwe Naumann

The problem of solving a system of polynomial equations is one of the most fundamental problems in applied mathematics. Among them, the problem of solving a system of binomial equations form a important subclass for which specialized…

Algebraic Geometry · Mathematics 2015-03-03 Tianran Chen , Dhagash Mehta