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The description of weakly bound electronic states is especially difficult with atomic orbital basis sets. The diffuse atomic basis functions that are necessary to describe the extended electronic state generate significant linear…

化学物理 · 物理学 2019-12-30 Susi Lehtola

In recent years, various subspace algorithms have been developed to handle large-scale optimization problems. Although existing subspace Newton methods require fewer iterations to converge in practice, the matrix operations and full…

最优化与控制 · 数学 2024-06-05 Taisei Miyaishi , Ryota Nozawa , Pierre-Louis Poirion , Akiko Takeda

We propose and investigate two new methods to approximate $f({\bf A}){\bf b}$ for large, sparse, Hermitian matrices ${\bf A}$. The main idea behind both methods is to first estimate the spectral density of ${\bf A}$, and then find…

数值分析 · 计算机科学 2018-08-30 Li Fan , David I Shuman , Shashanka Ubaru , Yousef Saad

We propose an algorithmic framework for convex minimization problems of a composite function with two terms: a self-concordant function and a possibly nonsmooth regularization term. Our method is a new proximal Newton algorithm that…

机器学习 · 统计学 2013-03-20 Quoc Tran Dinh , Anastasios Kyrillidis , Volkan Cevher

We design a sublinear-time approximation algorithm for quadratic function minimization problems with a better error bound than the previous algorithm by Hayashi and Yoshida (NIPS'16). Our approximation algorithm can be modified to handle…

数据结构与算法 · 计算机科学 2018-06-29 Amit Levi , Yuichi Yoshida

We present an iterative algorithm for computing an invariant subspace associated with the algebraically smallest eigenvalues of a large sparse or structured Hermitian matrix A. We are interested in the case in which the dimension of the…

数值分析 · 数学 2015-06-22 Eugene Vecharynski , Chao Yang , John E. Pask

This paper highlights a formal connection between two families of widely used matrix factorization algorithms in numerical linear algebra. One family consists of the Jacobi eigenvalue algorithm and its variants for computing the Hermitian…

数值分析 · 数学 2026-03-13 Isabel Detherage , Rikhav Shah

We study the inversion analog of the well-known Gauss algorithm for multiplying complex matrices. A simple version is $(A + iB)^{-1} = (A + BA^{-1}B)^{-1} - i A^{-1}B(A+BA^{-1} B)^{-1}$ when $A$ is invertible, which may be traced back to…

数值分析 · 数学 2023-10-10 Zhen Dai , Lek-Heng Lim , Ke Ye

Many problems of theoretical and practical interest involve finding an optimum over a family of convex functions. For instance, finding the projection on the convex functions in $H^k(\Omega)$, and optimizing functionals arising from some…

数值分析 · 数学 2008-04-11 Néstor E. Aguilera , Pedro Morin

The problem of low rank approximation is ubiquitous in science. Traditionally this problem is solved in unitary invariant norms such as Frobenius or spectral norm due to existence of efficient methods for building approximations. However,…

数值分析 · 数学 2023-08-25 Stanislav Morozov , Matvey Smirnov , Nikolai Zamarashkin

We present a modified version of the PRESB preconditioner for two-by-two block system of linear equations with the coefficient matrix $$\textbf{A}=\left(\begin{array}{cc} F & -G^* G & F \end{array}\right),$$ where $F\in\mathbb{C}^{n\times…

数值分析 · 数学 2024-05-15 Owe Axelsson , Dovod Khojasteh Slakuyeh

Spatial statistics often involves Cholesky decomposition of covariance matrices. To ensure scalability to high dimensions, several recent approximations have assumed a sparse Cholesky factor of the precision matrix. We propose a…

统计计算 · 统计学 2021-09-27 Marcin Jurek , Matthias Katzfuss

Matrices are typically considered over fields or rings. Motivated by applications in parametric differential equations and data-driven modeling, we suggest to study matrices with entries from a Hilbert space and present an elementary theory…

数值分析 · 数学 2025-05-09 Stanislav Budzinskiy

Dense kernel matrices resulting from pairwise evaluations of a kernel function arise naturally in machine learning and statistics. Previous work in constructing sparse approximate inverse Cholesky factors of such matrices by minimizing…

统计计算 · 统计学 2025-05-12 Stephen Huan , Joseph Guinness , Matthias Katzfuss , Houman Owhadi , Florian Schäfer

Fixman's work in 1974 and the follow-up studies have developed a method that can factorize the inverse of mass matrix into an arithmetic combination of three sparse matrices---one of them is positive definite and need to be further…

计算物理 · 物理学 2017-09-13 Xiankun Xu , Peiwen Li

A new runtime environment for the execution of recursive matrix algorithms on a supercomputer with distributed memory is proposed. It is designed both for dense and sparse matrices. The environment ensures decentralized control of the…

符号计算 · 计算机科学 2023-03-21 Gennadi Malaschonok , Alla Sidko

We introduce a framework for quasi-Newton forward--backward splitting algorithms (proximal quasi-Newton methods) with a metric induced by diagonal $\pm$ rank-$r$ symmetric positive definite matrices. This special type of metric allows for a…

最优化与控制 · 数学 2018-11-27 Stephen Becker , Jalal Fadili , Peter Ochs

Algorithms come with multiple variants which are obtained by changing the mathematical approach from which the algorithm is derived. These variants offer a wide spectrum of performance when implemented on a multicore platform and we seek to…

分布式、并行与集群计算 · 计算机科学 2010-10-12 Henricus Bouwmeester , Julien Langou

We present a fast sparse matrix permutation algorithm tailored to linear systems arising from triangle meshes. Our approach produces nested-dissection-style permutations while significantly reducing permutation runtime overhead. Rather than…

Given a structured matrix $A$ we study the problem of finding the closest normal matrix with the same structure. The structures of our interest are: Hamiltonian, skew-Hamiltonian, per-Hermitian, and perskew-Hermitian. We develop a…

数值分析 · 数学 2024-03-20 Erna Begovic