Routine applications of electronic structure theory to molecules and periodic systems need to compute the electron density from given Hamiltonian and, in case of non-orthogonal basis …
T Xu, A Austin, V Kalantzis, Y Saad - SIAM Journal on Scientific Computing, 2024 - SIAM
We propose a distributed-memory parallel algorithm for computing some of the algebraically smallest eigenvalues (and corresponding eigenvectors) of a large, sparse, real symmetric …
Abstract The Normal Mode Analysis (NMA) is a standard approach to elucidate the anisotropic vibrations of macromolecules at their folded states, where low-frequency …
R Li, C Zhang - Proceedings of the 2020 SIAM Conference on Parallel …, 2020 - SIAM
The sparse triangular matrix solve (SpTrSV) is an important computation kernel that is demanded by a variety of numerical methods such as the Gauss-Seidel iterations. However …
A Journey through the History of Numerical Linear Algebra: Back Matter Page 1 Bibliography [1] A. Abdelfattah, H. Anzt, A. Bouteiller, A. Danalis, JJ Dongarra, M. Gates, A. Haidar, J. Kurzak …
T Chen, T Trogdon, S Ubaru - International Conference on …, 2021 - proceedings.mlr.press
The cumulative empirical spectral measure (CESM) $\Phi [\mathbf {A}]:\mathbb {R}\to [0, 1] $ of a $ n\times n $ symmetric matrix $\mathbf {A} $ is defined as the fraction of eigenvalues of …
We present a new sublinear time algorithm for approximating the spectral density (eigenvalue distribution) of an n× n normalized graph adjacency or Laplacian matrix. The …
The numerical simulation of modern engineering problems can easily incorporate millions or even billions of unknowns. In several applications, sparse linear systems with symmetric …
Matrix functions are a central topic of linear algebra, and problems requiring their numerical approximation appear increasingly often in scientific computing. We review various limited …