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The energy minimization involved in density functional calculations of electronic systems can be carried out using an exponential transformation that preserves the orthonormality of the orbitals. The energy of the system is then represented…

计算物理 · 物理学 2022-11-09 Aleksei V. Ivanov , Elvar Ö. Jónsson , Tejs Vegge , Hannes Jónsson

A combination of block-Jacobi and deflation preconditioning is used to solve a high-order discontinuous element-based collocation discretization of the Schur complement of the Poisson-Neumann system as arises in the operator splitting of…

数值分析 · 数学 2016-01-15 Sumedh Joshi , Peter Diamessis

We derive a new parallel-in-time approach for solving large-scale optimization problems constrained by time-dependent partial differential equations arising from fluid dynamics. The solver involves the use of a block circulant approximation…

数值分析 · 数学 2024-05-30 Bernhard Heinzelreiter , John W. Pearson

A new numerical method is presented for solving the rotating shallow water equations on a rotating sphere using quasi-uniform polygonal meshes. The method uses special families of finite element function spaces to mimic key mathematical…

数值分析 · 数学 2015-06-23 John Thuburn , Colin J. Cotter

Trimming is a ubiquitous operation in computer-aided-design whereby parts of a geometry are merged, intersected, or simply discarded. While it grants virtually unlimited flexibility in geometric design, it introduces a plethora of other…

数值分析 · 数学 2026-04-15 Yannis Voet , Matthias Möller , Pablo Antolin , Cornelis Vuik

McDonald, Pestana and Wathen (SIAM J. Sci. Comput. 40(2), pp. A2012-A1033, 2018) present a method for preconditioning of time-dependent PDEs via approximation by a nearby time-periodic problem, that is, they employ circulant-related…

数值分析 · 数学 2018-10-02 Anthony Goddard , Andrew Wathen

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…

数值分析 · 数学 2023-01-02 Malak Diab , Andreas Frommer , Karsten Kahl

We study preconditioned gradient-based optimization methods where the preconditioning matrix has block-diagonal form. Such a structural constraint comes with the advantage that the update computation is block-separable and can be…

机器学习 · 计算机科学 2020-12-08 Celestine Mendler-Dünner , Aurelien Lucchi

When solving linear systems arising from PDE discretizations, iterative methods (such as Conjugate Gradient, GMRES, or MINRES) are often the only practical choice. To converge in a small number of iterations, however, they have to be…

数值分析 · 数学 2021-02-05 Bazyli Klockiewicz , Eric Darve

We introduce a new general purpose multiresolution preconditioner for symmetric linear systems. Most existing multiresolution preconditioners use some standard wavelet basis that relies on knowledge of the geometry of the underlying domain.…

数值分析 · 数学 2017-07-10 Pramod Kaushik Mudrakarta , Risi Kondor

We study first-order methods with preconditioning for solving structured nonlinear convex optimization problems. We propose a new family of preconditioners generated by symmetric polynomials. They provide first-order optimization methods…

最优化与控制 · 数学 2023-01-31 Nikita Doikov , Anton Rodomanov

In the present study, the efficiency of preconditioners for solving linear systems associated with the discretized variable-density incompressible Navier-Stokes equations with semiimplicit second-order accuracy in time and spectral accuracy…

流体动力学 · 物理学 2024-03-12 L. Reynier , Bastien Di Pierro , Frédéric Alizard , Anne Cadiou , Lionel Le Penven , Marc Buffat

This work investigates inexact block Schur complement preconditioning for linear poroelasticity problems discretized using a hybrid approach: Bernardi-Raugel elements for solid displacement and lowest-order weak Galerkin elements for fluid…

数值分析 · 数学 2025-12-25 Weizhang Huang , Zhuoran Wang

Topology optimization problems generally support multiple local minima, and real-world applications are typically three-dimensional. In previous work [I. P. A. Papadopoulos, P. E. Farrell, and T. M. Surowiec, Computing multiple solutions of…

数值分析 · 数学 2022-11-23 Ioannis P. A. Papadopoulos , Patrick E. Farrell

In this paper, a robust and effective preconditioner for the fast Method of Moments(MoM) based Hierarchal Electric Field Integral Equation(EFIE) solver is proposed using symmetric near-field Schur's complement method. In this…

数值分析 · 数学 2021-11-29 Yoginder Kumar Negi , N. Balakrishnan , Sadasiva M. Rao

This paper presents a rigorous finite element framework for solving an optimal control problem governed by the steady Navier-Stokes-Brinkman equations, focusing on identifying a scalar permeability parameter $\gamma$ from local velocity…

数值分析 · 数学 2025-03-12 Jorge Aguayo Araneda , Julie Merten

We propose a unique scheme to construct fully optimized atomic basis sets for density-functional calculations. The shapes of the radial functions are optimized by minimizing the {\it spillage} of the wave functions between the atomic…

材料科学 · 物理学 2015-05-19 Mohan Chen , G-C Guo , Lixin He

At each iteration of a Block Coordinate Descent method one minimizes an approximation of the objective function with respect to a generally small set of variables subject to constraints in which these variables are involved. The…

最优化与控制 · 数学 2023-04-28 E. G. Birgin , J. M. Martínez

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.…

We present a robust and scalable preconditioner for the solution of large-scale linear systems that arise from the discretization of elliptic PDEs amenable to rank compression. The preconditioner is based on hierarchical low-rank…

数值分析 · 数学 2017-12-27 Gustavo Chávez , George Turkiyyah , Stefano Zampini , David Keyes