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In a recent paper we have suggested that the finite temperature density matrix can be computed efficiently by a combination of polynomial expansion and iterative inversion techniques. We present here significant improvements over this…

Materials Science · Physics 2010-10-19 Michele Ceriotti , Thomas D. Kühne , Michele Parrinello

We present two new quantum algorithms for reaction-diffusion equations that employ the truncated Chebyshev polynomial approximation. This method is employed to numerically solve the ordinary differential equation emerging from the…

Quantum Physics · Physics 2025-10-24 Manish Kumar

This paper explores variants of the subspace iteration algorithm for computing approximate invariant subspaces. The standard subspace iteration approach is revisited and new variants that exploit gradient-type techniques combined with a…

Numerical Analysis · Mathematics 2024-05-14 Foivos Alimisis , Yousef Saad , Bart Vandereycken

In this paper we introduce a new family of wavelets, named Chebyshev wavelets, which are derived from conventional first and second kind Chebyshev polynomials. Properties of Chebyshev filter banks are investigated, including orthogonality…

Methodology · Statistics 2014-11-11 R. J. Cintra , H. M. de Oliveira , L. R. Soares

Kohn-Sham density functional theory calculations using conventional diagonalization based methods become increasingly expensive as temperature increases due to the need to compute increasing numbers of partially occupied states. We present…

Chemical Physics · Physics 2022-03-23 Qimen Xu , Xin Jing , Boqin Zhang , John E. Pask , Phanish Suryanarayana

The vertical modes of linearized equations of motion are widely used by the oceanographic community in numerous theoretical and observational contexts. However, the standard approach for solving the generalized eigenvalue problem using…

Atmospheric and Oceanic Physics · Physics 2020-04-22 Jeffrey J. Early , M. Pascale Lelong , K. Shafer Smith

This paper addresses the challenges of designing mesh convolution neural networks for 3D mesh dense prediction. While deep learning has achieved remarkable success in image dense prediction tasks, directly applying or extending these…

Computer Vision and Pattern Recognition · Computer Science 2024-08-27 Shi Hezi , Jiang Luo , Zheng Jianmin , Zeng Jun

Many numerical methods, such as tensor network approaches including density matrix renormalization group calculations, have been developed to calculate the extreme/ground states of quantum many-body systems. However, little attention has…

Computational Physics · Physics 2020-11-04 Haoyu Guan , Wenxian Zhang

Diagonalization of a large matrix is the computational bottleneck in many applications such as electronic structure calculations. We show that a speedup of over 30% can be achieved by exploiting 32-bit floating point operations, while…

Computational Physics · Physics 2011-08-24 Eiji Tsuchida , Yoong-Kee Choe

This paper is concerned with computations of a few smaller eigenvalues (in absolute value) of a large extremely ill-conditioned matrix. It is shown that smaller eigenvalues can be accurately computed for a diagonally dominant matrix or a…

Numerical Analysis · Mathematics 2017-05-16 Qiang Ye

Many problems in linear algebra -- such as those arising from non-Hermitian physics and differential equations -- can be solved on a quantum computer by processing eigenvalues of the non-normal input matrices. However, the existing Quantum…

Quantum Physics · Physics 2026-03-27 Guang Hao Low , Yuan Su

A new algorithm to approximate Hermitian matrices by positive semidefinite Hermitian matrices based on modified Cholesky decompositions is presented. In contrast to existing algorithms, this algorithm allows to specify bounds on the…

Numerical Analysis · Mathematics 2019-12-12 Joscha Reimer

This paper presents four novel domain decomposition algorithms integrated with nonlinear mapping techniques to address collocation-based solutions of eigenvalue problems involving sharp interfaces or steep gradients. The proposed methods…

Numerical Analysis · Mathematics 2025-02-14 Jinwei Yang , Vinod Srinivasan

Approximation theory plays a central role in numerical analysis, undergoing continuous evolution through a spectrum of methodologies. Notably, Lebesgue, Weierstrass, Fourier, and Chebyshev approximations stand out among these methods.…

Numerical Analysis · Mathematics 2024-04-30 S Akansha

We present a rational filter for computing all eigenvalues of a symmetric definite eigenvalue problem lying in an interval on the real axis. The linear systems arising from the filter embedded in the subspace iteration framework, are solved…

Numerical Analysis · Mathematics 2025-03-28 Biyi Wang , Karl Meerbergen , Raf Vandebril , Hengbin An , Zeyao Mo

Logarithms of determinants of large positive definite matrices appear ubiquitously in machine learning applications including Gaussian graphical and Gaussian process models, partition functions of discrete graphical models, minimum-volume…

Data Structures and Algorithms · Computer Science 2015-03-24 Insu Han , Dmitry Malioutov , Jinwoo Shin

Polynomial filtering can provide a highly effective means of computing all eigenvalues of a real symmetric (or complex Hermitian) matrix that are located in a given interval, anywhere in the spectrum. This paper describes a technique for…

Numerical Analysis · Mathematics 2015-12-29 Ruipeng Li , Yuanzhe Xi , Eugene Vecharynski , Chao Yang , Yousef Saad

The efficient compression of kernel matrices, for instance the off-diagonal blocks of discretized integral equations, is a crucial step in many algorithms. In this paper, we study the application of Skeletonized Interpolation to construct…

Numerical Analysis · Mathematics 2018-07-16 Zixi Xu , Léopold Cambier , François-Henry Rouet , Pierre L'Eplatennier , Yun Huang , Cleve Ashcraft , Eric Darve

Unions of graph multiplier operators are an important class of linear operators for processing signals defined on graphs. We present a novel method to efficiently distribute the application of these operators. The proposed method features…

Distributed, Parallel, and Cluster Computing · Computer Science 2017-08-01 David I Shuman , Pierre Vandergheynst , Daniel Kressner , Pascal Frossard

We discuss two approaches to solving the parametric (or stochastic) eigenvalue problem. One of them uses a Taylor expansion and the other a Chebyshev expansion. The parametric eigenvalue problem assumes that the matrix $A$ depends on a…

Numerical Analysis · Mathematics 2023-02-08 Thomas Mach , Melina A. Freitag