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We review our recently developed methods for large-scale electronic structure calculations, both in one-electron theory and many-electron theory. The method are based on the density matrix representation, together with the Wannier state…

Materials Science · Physics 2008-02-07 Takeo Fujiwara , Takeo Hoshi , Susumu Yamamoto

In the numerical treatment of large-scale Sylvester and Lyapunov equations, projection methods require solving a reduced problem to check convergence. As the approximation space expands, this solution takes an increasing portion of the…

Numerical Analysis · Mathematics 2017-02-03 Davide Palitta , Valeria Simoncini

Pipelined Krylov subspace methods (also referred to as communication-hiding methods) have been proposed in the literature as a scalable alternative to classic Krylov subspace algorithms for iteratively computing the solution to a large…

Numerical Analysis · Computer Science 2019-05-16 Siegfried Cools , Jeffrey Cornelis , Wim Vanroose

The convergence of Krylov-based linear iterative solvers applied to parametric partial differential equations (PDEs) is often highly sensitive to the domain, its discretization, the location/values of the applied Dirichlet/Neumann boundary…

Numerical Analysis · Mathematics 2026-05-12 Francesc Levrero-Florencio , Youngkyu Lee , Jay Pathak , George Em Karniadakis

Context. Numerical solutions to transfer problems of polarized radiation in solar and stellar atmospheres commonly rely on stationary iterative methods, which often perform poorly when applied to large problems. In recent times, stationary…

Numerical Analysis · Mathematics 2021-12-08 Pietro Benedusi , Gioele Janett , Luca Belluzzi , Rolf Krause

Krylov subspace methods are widely known as efficient algebraic methods for solving large scale linear systems. However, on massively parallel hardware the performance of these methods is typically limited by communication latency rather…

Numerical Analysis · Computer Science 2018-08-22 Siegfried Cools

We investigate the regularizing behavior of an iterative Krylov subspace method for the solution of linear inverse problems in precisions lower than double. Recent works have considered the projection of iterated Tikhonov methods using…

Numerical Analysis · Mathematics 2025-12-02 Chelsea Drum , James. G. Nagy , Lucas Onisk

A key consideration in the development of numerical schemes for time-dependent partial differential equations (PDEs) is the ability to preserve certain properties of the continuum solution, such as associated conservation laws or other…

Numerical Analysis · Mathematics 2023-06-21 James Jackaman , Scott MacLachlan

In this paper, we introduce a unified framework for nonlinear Krylov subspace methods (nlKrylov) to solve systems of nonlinear equations. Building on classical GCR-like/type linear Krylov solvers such as GMRESR, we generalize these…

Numerical Analysis · Mathematics 2025-11-19 Tom Werner , Ning Wan , Agnieszka Miedlar

We introduce a new class of hybrid preconditioners for solving parametric linear systems of equations. The proposed preconditioners are constructed by hybridizing the deep operator network, namely DeepONet, with standard iterative methods.…

Numerical Analysis · Mathematics 2024-01-11 Alena Kopaničáková , George Em Karniadakis

Sequences of parametrized Lyapunov equations can be encountered in many application settings. Moreover, solutions of such equations are often intermediate steps of an overall procedure whose main goal is the computation of…

Numerical Analysis · Mathematics 2024-05-30 Davide Palitta , Zoran Tomljanović , Ivica Nakić , Jens Saak

We study structure-preserving Krylov subspace methods for approximating the matrix-vector products f(H)b, where H is a large Hamiltonian matrix and f denotes either the matrix exponential or the related phi-function. Such computations are…

Numerical Analysis · Mathematics 2026-02-24 Peter Benner , Heike Faßbender , Michel-Niklas Senn

We propose a fast collocation method based on Krylov subspace iterative solver on general nonuniform grids for the fractional Laplacian problem, in which the fractional operator is presented in a singular integral formulation. The method is…

Numerical Analysis · Mathematics 2025-11-13 Meijie Kong , Hongfei Fu

The Reduced Basis Method (RBM) is a model reduction technique used to solve parametric PDEs that relies upon a basis set of solutions to the PDE at specific parameter values. To generate this reduced basis, the set of a small number of…

Numerical Analysis · Mathematics 2018-03-05 Rachel Grotheer , Thilo Strauss , Phil Gralla , Taufiquar Khan

We consider generalizations of the Sylvester matrix equation, consisting of the sum of a Sylvester operator and a linear operator $\Pi$ with a particular structure. More precisely, the commutator of the matrix coefficients of the operator…

Numerical Analysis · Mathematics 2019-06-18 Elias Jarlebring , Giampaolo Mele , Davide Palitta , Emil Ringh

A class of (block) rational Krylov subspace based projection method for solving large-scale continuous-time algebraic Riccati equation (CARE) $0 = \mathcal{R}(X) := A^HX + XA + C^HC - XBB^HX$ with a large, sparse $A$ and $B$ and $C$ of full…

Numerical Analysis · Mathematics 2024-08-20 Christian Bertram , Heike Faßbender

Developing efficient solvers for large-scale multi-term linear matrix equations remains a central challenge in numerical linear algebra and is still largely unresolved. This paper introduces a methodology leveraging CUR decomposition for…

Numerical Analysis · Mathematics 2025-11-19 Saeed Akbari , Damiano Lombardi , Hessam Babaee

We develop a novel convergence analysis of the classical deterministic block Krylov methods for the approximation of $h$-dimensional dominant subspaces and low-rank approximations of matrices $ A\in\mathbb K^{m\times n}$ (where $\mathbb…

Numerical Analysis · Mathematics 2024-08-22 Pedro Massey

In numerous applications the mathematical model consists of different processes coupled across a lower dimensional manifold. Due to the multiscale coupling, finite element discretization of such models presents a challenge. Assuming that…

Numerical Analysis · Mathematics 2019-12-20 Miroslav Kuchta

Analyzing massive spatial datasets using Gaussian process model poses computational challenges. This is a problem prevailing heavily in applications such as environmental modeling, ecology, forestry and environmental heath. We present a…

Methodology · Statistics 2021-12-07 Suman Majumder , Yawen Guan , Brian J. Reich , Arvind K. Saibaba
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