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For large scale electronic structure calculation, the Krylov subspace method is introduced to calculate the one-body density matrix instead of the eigenstates of given Hamiltonian. This method provides an efficient way to extract the…

Materials Science · Physics 2009-11-10 Ryu Takayama , Takeo Hoshi , Takeo Fujiwara

In this article we consider two problems: FIR (Finite Impulse Response) approximation of IIR (Infinite Impulse Response) filters and inverse FIR filtering of FIR or IIR filters. By means of Kalman-Yakubovich-Popov (KYP) lemma and its…

Information Theory · Computer Science 2013-08-12 Masaaki Nagahara

Nonlinear system identificationhas proven to be effective in obtaining accurate models from data for complex real-world systems. In particular, recent encoder-based methods with artificial neural network state-space (ANN-SS) models have…

Systems and Control · Electrical Eng. & Systems 2026-02-20 Jan H. Hoekstra , Bendegúz M. Györök , Roland Tóth , Maarten Schoukens

Among optimal hierarchical algorithms for the computational solution of elliptic problems, the Fast Multipole Method (FMM) stands out for its adaptability to emerging architectures, having high arithmetic intensity, tunable accuracy, and…

Numerical Analysis · Computer Science 2016-01-20 Huda Ibeid , Rio Yokota , Jennifer Pestana , David Keyes

Kernel logistic regression (KLR) is a powerful classification method widely applied across diverse domains. In many real-world scenarios, indefinite kernels capture more domain-specific structural information than positive definite kernels.…

Machine Learning · Statistics 2025-10-31 Shaoxin Wang , Hanjing Yao

A data-driven model augmentation framework, referred to as Weakly-coupled Integrated Inference and Machine Learning (IIML), is presented to improve the predictive accuracy of physical models. In contrast to parameter calibration, this work…

Computational Engineering, Finance, and Science · Computer Science 2022-07-25 Vishal Srivastava , Valentin Sulzer , Peyman Mohtat , Jason B. Siegel , Karthik Duraisamy

Nonlinear system identification (NL-SI) has proven to be effective in obtaining accurate models for highly complex systems. In particular, recent encoder-based methods for artificial neural networks state-space (ANN-SS) models have achieved…

Systems and Control · Electrical Eng. & Systems 2025-08-21 Jan H. Hoekstra , Chris Verhoek , Roland Tóth , Maarten Schoukens

The rapid growth of circuit complexity has rendered Model Order Reduction (MOR) a key enabler for the efficient simulation of large circuit models. MOR techniques based on moment-matching are well established due to their simplicity and…

Other Computer Science · Computer Science 2022-04-07 Pavlos Stoikos , Dimitrios Garyfallou , George Floros , Nestor Evmorfopoulos , George Stamoulis

We consider the solution of large stiff systems of ordinary differential equations with explicit exponential Runge--Kutta integrators. These problems arise from semi-discretized semi-linear parabolic partial differential equations on…

Numerical Analysis · Mathematics 2023-08-24 Kai Bergermann , Martin Stoll

An a posteriori estimate for the error of a standard Krylov approximation to the matrix exponential is derived. The estimate is based on the defect (residual) of the Krylov approximation and is proven to constitute a rigorous upper bound on…

Numerical Analysis · Mathematics 2020-02-03 Tobias Jawecki , Winfried Auzinger , Othmar Koch

The Krylov subspace method is a standard approach to approximate quantum evolution, allowing to treat systems with large Hilbert spaces. Although its application is general, and suitable for many-body systems, estimation of the committed…

Quantum Physics · Physics 2021-07-22 Julian Ruffinelli , Emiliano Fortes , Martín Larocca , Diego A. Wisniacki

Kernel maximum moment restriction (KMMR) recently emerges as a popular framework for instrumental variable (IV) based conditional moment restriction (CMR) models with important applications in conditional moment (CM) testing and parameter…

Machine Learning · Computer Science 2021-06-08 Rui Zhang , Krikamol Muandet , Bernhard Schölkopf , Masaaki Imaizumi

In this paper we present deflation and augmentation techniques that have been designed to accelerate the convergence of Krylov subspace methods for the solution of linear systems of equations. We review numerical approaches both for linear…

Numerical Analysis · Mathematics 2013-03-25 Olivier Coulaud , Luc Giraud , Pierre Ramet , Xavier Vasseur

Krylov subspace methods are a powerful tool for efficiently solving high-dimensional linear algebra problems. In this work, we study the approximation quality that a Krylov subspace provides for estimating the numerical range of a matrix.…

Numerical Analysis · Mathematics 2024-12-02 Cecilia Chen , John Urschel

We present an acceleration of the well-established Krylov-Ritz methods to compute the sign function of large complex matrices, as needed in lattice QCD simulations involving the overlap Dirac operator at both zero and nonzero baryon…

High Energy Physics - Lattice · Physics 2011-02-01 Jacques C. R. Bloch , Simon Heybrock

Bivariate matrix functions provide a unified framework for various tasks in numerical linear algebra, including the solution of linear matrix equations and the application of the Fr\'echet derivative. In this work, we propose a novel…

Numerical Analysis · Mathematics 2018-02-22 Daniel Kressner

This paper revisits the classical inference results for profile quasi maximum likelihood estimators (profile MLE) in the semiparametric estimation problem. We mainly focus on two prominent theorems: the Wilks phenomenon and Fisher expansion…

Statistics Theory · Mathematics 2014-06-18 Andreas Andresen , Vladimir Spokoiny

This paper presents a single-life reinforcement learning (SLRL) approach to adaptively select the dimension of the Krylov subspace during the generalized minimal residual (GMRES) iteration. GMRES is an iterative algorithm for solving large…

Computational Engineering, Finance, and Science · Computer Science 2025-02-04 Hadi Keramati , Feridun Hamdullahpur

A systematic and comprehensive framework for finite impulse response (FIR) lowpass/fullband derivative kernels is introduced in this paper. Closed form solutions of a number of derivative filters are obtained using the maximally flat…

Numerical Analysis · Mathematics 2017-09-26 Mahdi S. Hosseini , Konstantinos N. Plataniotis

An adaptive physics-inspired model design strategy for machine-learning interatomic potentials (MLIPs) is proposed. This strategy relies on iterative reconfigurations of composite models from single-term models, followed by a unified…

Materials Science · Physics 2026-02-27 Weishi Wang , Mark K. Transtrum , Vincenzo Lordi , Vasily V. Bulatov , Amit Samanta