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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

This paper develops the preconditioning technique as a method to address the accuracy issue caused by ill-conditioning. Given a preconditioner $M$ for an ill-conditioned linear system $Ax=b$, we show that, if the inverse of the…

Numerical Analysis · Mathematics 2017-05-15 Qiang Ye

Optimization problems with constraints in the form of a partial differential equation arise frequently in the process of engineering design. The discretization of PDE-constrained optimization problems results in large-scale linear systems…

Numerical Analysis · Mathematics 2012-01-04 Jacek Gondzio , Pavel Zhlobich

For commuting linear operators $P_0,P_1,..., P_\ell$ we describe a range of conditions which are weaker than invertibility. When any of these conditions hold we may study the composition $P=P_0P_1... P_\ell$ in terms of the component…

Operator Algebras · Mathematics 2007-06-19 A. Rod Gover , Josef Silhan

Unfitted finite element methods, e.g., extended finite element techniques or the so-called finite cell method, have a great potential for large scale simulations, since they avoid the generation of body-fitted meshes and the use of graph…

Numerical Analysis · Mathematics 2021-09-29 Santiago Badia , Francesc Verdugo

This work introduces nodal auxiliary space preconditioners for discretizations of mixed-dimensional partial differential equations. We first consider the continuous setting and generalize the regular decomposition to this setting. With the…

Numerical Analysis · Mathematics 2019-10-15 Ana Budisa , Wietse Boon , Xiaozhe Hu

This paper proposes a bilevel hierarchy of strengthened complex moment relaxations for complex polynomial optimization. The key trick entails considering a class of positive semidefinite conditions that arise naturally in characterizing the…

Optimization and Control · Mathematics 2025-05-12 Jie Wang

The difficulty for solving ill-posed linear operator equations in Hilbert space is reflected by the strength of ill-posedness of the governing operator, and the inherent solution smoothness. In this study we focus on the ill-posedness of…

Numerical Analysis · Mathematics 2025-01-24 Peter Mathé , Bernd Hofmann

We consider the simulation of electromagnetic scattering by single and multiple isotropic homogeneous dielectric particles using boundary integral equations. Galerkin discretizations of the classical Poggio-Miller-Chang-Harrington-Wu-Tsai…

Numerical Analysis · Mathematics 2020-05-14 Antigoni Kleanthous , Timo Betcke , David P. Hewett , Matthew W. Scroggs , Anthony J. Baran

We introduce a neural-preconditioned iterative solver for Poisson equations with mixed boundary conditions. Typical Poisson discretizations yield large, ill-conditioned linear systems. Iterative solvers can be effective for these problems,…

Numerical Analysis · Mathematics 2025-12-16 Kai Weixian Lan , Elias Gueidon , Ayano Kaneda , Julian Panetta , Joseph Teran

In this paper, the authors constructed an auxiliary space multigrid preconditioner for the weak Galerkin finite element method for second-order diffusion equations, discretized on simplicial 2D or 3D meshes. The idea of the auxiliary space…

Numerical Analysis · Mathematics 2014-10-07 Long Chen , Junping Wang , Yanqiu Wang , Xiu Ye

Solving sparse linear systems from discretized PDEs is challenging. Direct solvers have in many cases quadratic complexity (depending on geometry), while iterative solvers require problem dependent preconditioners to be robust and…

Numerical Analysis · Mathematics 2017-03-14 Kai Yang , Hadi Pouransari , Eric Darve

We introduce the concept of $\D$-operators associated to a sequence of polynomials $(p_n)_n$ and an algebra $\A$ of operators acting in the linear space of polynomials. In this paper, we show that this concept is a powerful tool to generate…

Classical Analysis and ODEs · Mathematics 2013-02-06 Antonio J. Durán

Kernel-based approach to operator approximation for partial differential equations has been shown to be unconditionally stable for linear PDEs and numerically exhibit unconditional stability for non-linear PDEs. These methods have the same…

Numerical Analysis · Mathematics 2025-11-25 Andrew Christlieb , Sining Gong , Hyoseon Yang

Unless special conditions apply, the attempt to solve ill-conditioned systems of linear equations with standard numerical methods leads to uncontrollably high numerical error. Often, such systems arise from the discretization of operator…

Numerical Analysis · Mathematics 2021-05-18 Stephan Mohr , Yuji Nakatsukasa , Carolina Urzúa-Torres

Efficient numerical solvers for partial differential equations empower science and engineering. One of the commonly employed numerical solvers is the preconditioned conjugate gradient (PCG) algorithm which can solve large systems to a given…

Numerical Analysis · Mathematics 2023-09-07 Yichen Li , Peter Yichen Chen , Tao Du , Wojciech Matusik

Several preconditioned AOR methods have been proposed to solve system of linear equations $Ax=b$, where $A \in \mathbb{R}^{n \times n}$ is a unit Z-matrix. The aim of this paper is to give a comparison result for a class of preconditioners…

Numerical Analysis · Mathematics 2014-04-09 Davod Khojasteh Salkuyeh , Mohsen Hasani , Fatemeh Panjeh Ali Beik

The main computational cost of algorithms for computing reduced-order models of parametric dynamical systems is in solving sequences of very large and sparse linear systems. We focus on efficiently solving these linear systems, arising…

Numerical Analysis · Mathematics 2018-09-19 Navneet Pratap Singh , Kapil Ahuja

This article is concerned with the question of constructing effcient multigrid preconditioners for the linear systems arising when applying semismooth Newton methods to large-scale linear-quadratic optimization problems constrained by…

Numerical Analysis · Mathematics 2013-11-08 Andrei Draganescu

We present quasi-diagonal preconditioners for piecewise polynomial discretizations of pseudodifferential operators of order minus two in any space dimension. Here, quasi-diagonal means diagonal up to a sparse transformation. Considering…

Numerical Analysis · Mathematics 2018-06-22 Thomas Führer , Norbert Heuer