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We present CheSS, the "Chebyshev Sparse Solvers" library, which has been designed to solve typical problems arising in large-scale electronic structure calculations using localized basis sets. The library is based on a flexible and…

Sparse linear algebra kernels play a critical role in numerous applications, covering from exascale scientific simulation to large-scale data analytics. Offloading linear algebra kernels on one GPU will no longer be viable in these…

Distributed, Parallel, and Cluster Computing · Computer Science 2022-09-19 Jieyang Chen , Chenhao Xie , Jesun S Firoz , Jiajia Li , Shuaiwen Leon Song , Kevin Barker , Mark Raugas , Ang Li

Sparse Matrix-Matrix multiplication is a key kernel that has applications in several domains such as scientific computing and graph analysis. Several algorithms have been studied in the past for this foundational kernel. In this paper, we…

Distributed, Parallel, and Cluster Computing · Computer Science 2018-01-10 Mehmet Deveci , Christian Trott , Sivasankaran Rajamanickam

We present a distributed-memory library for computations with dense structured matrices. A matrix is considered structured if its off-diagonal blocks can be approximated by a rank-deficient matrix with low numerical rank. Here, we use…

Mathematical Software · Computer Science 2015-06-29 François-Henry Rouet , Xiaoye S. Li , Pieter Ghysels , Artem Napov

Linear-scaling electronic-structure techniques, also called O(N) techniques, rely heavily on the multiplication of sparse matrices, where the sparsity arises from spatial cut-offs. In order to treat very large systems, the calculations must…

Materials Science · Physics 2009-10-31 D. R. Bowler , T. Miyazaki , M. J. Gillan

Distributed-memory matrix multiplication (MM) is a key element of algorithms in many domains (machine learning, quantum physics). Conventional algorithms for dense MM rely on regular/uniform data decomposition to ensure load balance. These…

Distributed, Parallel, and Cluster Computing · Computer Science 2015-04-21 Justus A. Calvin , Edward F. Valeev

Linear algebraic expressions are the essence of many computationally intensive problems, including scientific simulations and machine learning applications. However, translating high-level formulations of these expressions to efficient…

Distributed, Parallel, and Cluster Computing · Computer Science 2019-03-22 Dániel Berényi , András Leitereg , Gábor Lehel

Recent years have seen considerable work on compiling sparse tensor algebra expressions. This paper addresses a shortcoming in that work, namely how to generate efficient code (in time and space) that scatters values into a sparse result…

Programming Languages · Computer Science 2024-04-09 Genghan Zhang , Olivia Hsu , Fredrik Kjolstad

Generalized inverses play a fundamental role in numerical linear algebra, particularly when matrices are rectangular, singular, or rank deficient. Even when the input matrix is sparse, generalized inverses such as the M-P pseudoinverse are…

Optimization and Control · Mathematics 2026-05-27 Ananias Machado , Marcia Fampa , Jon Lee

Multiplication of a sparse matrix with another (dense or sparse) matrix is a fundamental operation that captures the computational patterns of many data science applications, including but not limited to graph algorithms, sparsely connected…

Numerical Analysis · Mathematics 2025-08-07 Aydın Buluç

Deep neural networks with lots of parameters are typically used for large-scale computer vision tasks such as image classification. This is a result of using dense matrix multiplications and convolutions. However, sparse computations are…

Computer Vision and Pattern Recognition · Computer Science 2016-11-22 Suraj Srinivas , Akshayvarun Subramanya , R. Venkatesh Babu

Deep neural networks employ specialized architectures for vision, sequential and language tasks, yet this proliferation obscures their underlying commonalities. We introduce a unified matrix-order framework that casts convolutional,…

Machine Learning · Computer Science 2025-07-24 Yuzhou Zhu

Researchers are increasingly incorporating numeric high-order data, i.e., numeric tensors, within their practice. Just like the matrix/vector (MV) paradigm, the development of multi-purpose, but high-performance, sparse data structures and…

Mathematical Software · Computer Science 2018-02-09 Adam P. Harrison , Dileepan Joseph

This dissertation introduces measurement-based performance modeling and prediction techniques for dense linear algebra algorithms. As a core principle, these techniques avoid executions of such algorithms entirely, and instead predict their…

Performance · Computer Science 2017-06-06 Elmar Peise

Sparse general matrix-matrix multiplication (spGEMM) is an essential component in many scientific and data analytics applications. However, the sparsity pattern of the input matrices and the interaction of their patterns make spGEMM…

Mathematical Software · Computer Science 2020-10-01 Orestis Zachariadis , Nitin Satpute , Juan Gómez-Luna , Joaquín Olivares

In recent years, the application of tensors has become more widespread in fields that involve data analytics and numerical computation. Due to the explosive growth of data, low-rank tensor decompositions have become a powerful tool to…

Numerical Analysis · Mathematics 2020-11-03 Lingjie Li , Wenjian Yu , Kim Batselier

We present a tensor-structured algorithm for efficient large-scale DFT calculations by constructing a Tucker tensor basis that is adapted to the Kohn-Sham Hamiltonian and localized in real-space. The proposed approach uses an additive…

Computational Physics · Physics 2021-01-12 Chih-Chuen Lin , Phani Motamarri , Vikram Gavini

Super-symmetric tensors - a higher-order extension of scatter matrices - are becoming increasingly popular in machine learning and computer vision for modelling data statistics, co-occurrences, or even as visual descriptors. However, the…

Computer Vision and Pattern Recognition · Computer Science 2015-09-11 Piotr Koniusz , Anoop Cherian

As the size of Deep Neural Networks (DNNs) increases dramatically to achieve high accuracy, the DNNs require a large amount of computations and memory footprint. Pruning, which produces a sparse neural network, is one of the solutions to…

Hardware Architecture · Computer Science 2026-04-30 Hyunsung Yoon , Sungju Ryu , Jae-Joon Kim

Efficient solutions of large-scale, ill-conditioned and indefinite algebraic equations are ubiquitously needed in numerous computational fields, including multiphysics simulations, machine learning, and data science. Because of their…

Mathematical Software · Computer Science 2026-05-25 Xiaoye Sherry Li , Yang Liu