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A class of preconditioners is introduced to enhance geometry optimisation and transition state search of molecular systems. We start from the Hessian of molecular mechanical terms, decompose it and retain only its positive definite part to…

Chemical Physics · Physics 2018-04-06 Letif Mones , Gabor Csanyi , Christoph Ortner

In this article, we derive a new, fast, and robust preconditioned iterative solution strategy for the all-at-once solution of optimal control problems with time-dependent PDEs as constraints, including the heat equation and the non-steady…

Numerical Analysis · Mathematics 2020-07-17 Santolo Leveque , John W. Pearson

We construct and analyze a preconditioner of the linear elastiity system discretized by conforming linear finite elements in the framework of the auxiliary space method. The auxiliary space preconditioner is based on discretization of a…

Numerical Analysis · Mathematics 2010-03-15 James Brannick , Durkbin Cho

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

This paper explores preconditioning the normal equation for non-symmetric square linear systems arising from PDE discretization, focusing on methods like CGNE and LSQR. The concept of ``normal'' preconditioning is introduced and a strategy…

Numerical Analysis · Mathematics 2025-03-03 Lorenzo Lazzarino , Yuji Nakatsukasa , Umberto Zerbinati

In this paper, we use an implicit two-derivative deferred correction time discretization approach and combine it with a spatial discretization of the discontinuous Galerkin spectral element method to solve (non-)linear PDEs. The resulting…

Numerical Analysis · Mathematics 2022-07-13 Jonas Zeifang , Jochen Schuetz

We propose consistent locally stabilized, conforming finite element schemes on completely unstructured simplicial space-time meshes for the numerical solution of non-autonomous parabolic evolution problems under the assumption of maximal…

Numerical Analysis · Mathematics 2019-03-07 Ulrich Langer , Andreas Schafelner

We develop a simple algorithmic framework to solve large-scale symmetric positive definite linear systems. At its core, the framework relies on two components: (1) a norm-convergent iterative method (i.e. smoother) and (2) a preconditioner.…

Numerical Analysis · Mathematics 2013-02-18 Xiaozhe Hu , Shuhong Wu , Xiao-Hui Wu , Jinchao Xu , Chen-Song Zhang , Shiquan Zhang , Ludmil Zikatanov

Time-harmonic solutions to the wave equation can be computed in the frequency or in the time domain. In the frequency domain, one solves a discretized Helmholtz equation, while in the time domain, the periodic solutions to a discretized…

Numerical Analysis · Mathematics 2021-10-26 Christiaan C. Stolk

In this work, we propose a generalized alternating nonlinear generalized minimal residual method (GA-NGMRES) to accelerate first-order optimization schemes for PDE-constrained optimization problems governed by transport equations. We apply…

Optimization and Control · Mathematics 2025-10-13 Yunhui He , Andreas Mang

The current work investigates the effectiveness of block triangular preconditioners in accelerating and stabilizing the numerical solution of inverse source problems governed by time-space fractional diffusion equations (TSFDEs). We focus…

Numerical Analysis · Mathematics 2025-09-30 Monoswini Majumdar , Stefano Serra-Capizzano , Rosita L. Sormani

For several classes of mathematical models that yield linear systems, the splitting of the matrix into its Hermitian and skew Hermitian parts is naturally related to properties of the underlying model. This is particularly so for…

Numerical Analysis · Mathematics 2023-01-02 Malak Diab , Andreas Frommer , Karsten Kahl

We deal with the numerical solution of the time-dependent partial differential equations using the adaptive space-time discontinuous Galerkin (DG) method. The discretization leads to a nonlinear algebraic system at each time level, the size…

Numerical Analysis · Mathematics 2026-01-29 Vit Dolejsi , Jakub Sistek

We study the performance of a new block preconditioner for a class of $3\times3$ block saddle point problems which arise from finite element methods for solving time-dependent Maxwell equations and some other practical problems. We also…

Numerical Analysis · Mathematics 2021-09-24 Maryam Abdolmaleki , Saeed Karimi , Davod Khojasteh Salkuyeh

We present families of space-time finite element methods (STFEMs) for a coupled hyperbolic-parabolic system of poro- or thermoelasticity. Well-posedness of the discrete problems is proved. Higher order approximations inheriting most of the…

Numerical Analysis · Mathematics 2023-03-14 Mathias Anselmann , Markus Bause , Nils Margenberg , Pavel Shamko

Fast Fourier Transform (FFT)-based solvers for the Poisson equation are highly efficient, exhibiting $O(N\log N)$ computational complexity and excellent parallelism. However, their application is typically restricted to simple, regular…

Numerical Analysis · Mathematics 2025-09-30 Zichao Jiang , Jiacheng Lian , Zhuolin Wang

We present scalable iterative solvers and preconditioning strategies for Hybridizable Discontinuous Galerkin (HDG) discretizations of partial differential equations (PDEs) on graphics processing units (GPUs). The HDG method is implemented…

Numerical Analysis · Mathematics 2025-12-16 Andrew Welter , Ngoc Cuong Nguyen

Many time-dependent linear partial differential equations of mathematical physics and continuum mechanics can be phrased in the form of an abstract evolutionary system defined on a Hilbert space. In this paper we discuss a general framework…

Analysis of PDEs · Mathematics 2019-05-09 Stefan Neukamm , Mario Varga , Marcus Waurick

Motivated by a wide range of real-world problems whose solutions exhibit boundary and interior layers, the numerical analysis of discretizations of singularly perturbed differential equations is an established sub-discipline within the…

Numerical Analysis · Mathematics 2021-12-08 Scott P. MacLachlan , Niall Madden , Thái Anh Nhan

We show that the mass matrix derived from finite elements can be effectively used as a preconditioner for iteratively solving the linear system arising from finite-difference discretization of the Poisson equation, using the conjugate…

Numerical Analysis · Mathematics 2021-11-08 Chen Greif , Yunhui He
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