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We present a GPU-accelerated version of the real-space SPARC electronic structure code for performing hybrid functional calculations in generalized Kohn-Sham density functional theory. In particular, we develop a batch variant of the…

Computational Physics · Physics 2025-01-29 Xin Jing , Abhiraj Sharma , John E. Pask , Phanish Suryanarayana

Smoothed Particle Hydrodynamics (SPH) is essential for modeling complex large-deformation problems across various applications, requiring significant computational power. A major portion of SPH computation time is dedicated to the Nearest…

Distributed, Parallel, and Cluster Computing · Computer Science 2024-01-23 Zirui Mao , Xinyi Li , Shenyang Hu , Ganesh Gopalakrishnan , Ang Li

Partitioning graphs into blocks of roughly equal size such that few edges run between blocks is a frequently needed operation in processing graphs. Recently, size, variety, and structural complexity of these networks has grown dramatically.…

Data Structures and Algorithms · Computer Science 2018-10-16 Yaroslav Akhremtsev , Peter Sanders , Christian Schulz

We study the complexity of geometric problems on spaces of low fractal dimension. It was recently shown by [Sidiropoulos & Sridhar, SoCG 2017] that several problems admit improved solutions when the input is a pointset in Euclidean space…

Computational Complexity · Computer Science 2017-12-14 Anastasios Sidiropoulos , Kritika Singhal , Vijay Sridhar

We present a framework to interactively volume-render three-dimensional data cubes using distributed ray-casting and volume bricking over a cluster of workstations powered by one or more graphics processing units (GPUs) and a multi-core…

Instrumentation and Methods for Astrophysics · Physics 2015-06-05 A. H. Hassan , C. J. Fluke , D. G. Barnes

We present GoldbachGPU, an open-source framework for large-scale computational verification of Goldbach's conjecture using commodity GPU hardware. Prior GPU-based approaches reported a hard memory ceiling near 10^11 due to monolithic…

Mathematical Software · Computer Science 2026-03-04 Isaac Llorente-Saguer

On the GPU, hash table operation speed is determined in large part by cache line efficiency, and state-of-the-art hashing schemes thus divide tables into cache line-sized buckets. This raises the question whether performance can be further…

Data Structures and Algorithms · Computer Science 2024-06-14 Steef Hegeman , Daan Wöltgens , Anton Wijs , Alfons Laarman

In this paper, we demonstrate how GPU-accelerated BEM routines can be used in a simple black-box fashion to accelerate fast boundary element formulations based on Hierarchical Matrices (H-Matrices) with ACA (Adaptive Cross Approximation).…

Distributed, Parallel, and Cluster Computing · Computer Science 2017-11-07 Kerstin Vater , Timo Betcke , Boris Dilba

Spatial Branch and Bound (B&B) algorithms are widely used for solving nonconvex problems to global optimality, yet they remain computationally expensive. Though some works have been carried out to speed up B&B via CPU parallelization, GPU…

Optimization and Control · Mathematics 2025-07-29 Hongzhen Zhang , Tim Kerkenhoff , Neil Kichler , Manuel Dahmen , Alexander Mitsos , Uwe Naumann , Dominik Bongartz

Process mapping asks to assign vertices of a task graph to processing elements of a supercomputer such that the computational workload is balanced while the communication cost is minimized. Motivated by the recent success of GPU-based graph…

Distributed, Parallel, and Cluster Computing · Computer Science 2026-03-16 Petr Samoldekin , Christian Schulz , Henning Woydt

Modeling data sharing in GPU programs is a challenging task because of the massive parallelism and complex data sharing patterns provided by GPU architectures. Better GPU caching efficiency can be achieved through careful task scheduling…

Distributed, Parallel, and Cluster Computing · Computer Science 2016-10-04 Lingda Li , Ari B. Hayes , Stephen A. Hackler , Eddy Z. Zhang , Mario Szegedy , Shuaiwen Leon Song

Optimizing the performance of stencil algorithms has been the subject of intense research over the last two decades. Since many stencil schemes have low arithmetic intensity, most optimizations focus on increasing the temporal data access…

Distributed, Parallel, and Cluster Computing · Computer Science 2015-10-19 Tareq Malas , Georg Hager , Hatem Ltaief , David Keyes

Graph Neural Networks (GNNs) have shown great superiority on non-Euclidean graph data, achieving ground-breaking performance on various graph-related tasks. As a practical solution to train GNN on large graphs with billions of nodes and…

Machine Learning · Computer Science 2024-09-24 Zeyu Zhu , Peisong Wang , Qinghao Hu , Gang Li , Xiaoyao Liang , Jian Cheng

We resolve in the affirmative conjectures of Repovs and A. Skopenkov (1998), and M. Skopenkov (2003) generalizing the classical Hanani-Tutte theorem to the setting of approximating maps of graphs on 2-dimensional surfaces by embeddings. Our…

Computational Geometry · Computer Science 2022-08-31 Radoslav Fulek , Jan Kynčl

This paper presents a spectral element finite element scheme that efficiently solves elliptic problems on unstructured hexahedral meshes. The discrete equations are solved using a matrix-free preconditioned conjugate gradient algorithm. An…

Computational Engineering, Finance, and Science · Computer Science 2016-09-21 J. -F. Remacle , R. Gandham , T. Warburton

Learning faithful graph representations as sets of vertex embeddings has become a fundamental intermediary step in a wide range of machine learning applications. The quality of the embeddings is usually determined by how well the geometry…

Machine Learning · Computer Science 2021-05-13 Federico López , Beatrice Pozzetti , Steve Trettel , Anna Wienhard

We introduce a new optimization problem regarding embeddings of a graph into a Euclidean space and discuss its relation to the two, mutually dual, optimizations problems introduced by Goering-Helmberg-Wappler. We prove that the Laplace…

Combinatorics · Mathematics 2020-02-11 Takumi Gomyou , Toshimasa Kobayashi , Takefumi Kondo , Shin Nayatani

LDA is a statistical approach for topic modeling with a wide range of applications. However, there exist very few attempts to accelerate LDA on GPUs which come with exceptional computing and memory throughput capabilities. To this end, we…

Distributed, Parallel, and Cluster Computing · Computer Science 2020-07-20 Shilong Wang , Hang Liu , Anil Gaihre , Hengyong Yu

The entropy-stable discontinuous Galerkin method for compressible Euler equations with buoyancy is implemented on graphics processing unit (GPU) hardware. We measure the performance of the solver on three-dimensional problems: the rising…

Numerical Analysis · Mathematics 2026-05-19 Henry Waterhouse , Maciej Waruszewski , Lucas C. Wilcox , Francis X. Giraldo

Branch-and-Bound (B&B) algorithms are time intensive tree-based exploration methods for solving to optimality combinatorial optimization problems. In this paper, we investigate the use of GPU computing as a major complementary way to speed…

Distributed, Parallel, and Cluster Computing · Computer Science 2012-08-21 Melab Nouredine , Imen Chakroun , Mezmaz Mohand , Daniel Tuyttens