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We present a computationally efficient approach to solve the time-dependent Kohn-Sham equations in real-time using higher-order finite-element spatial discretization, applicable to both pseudopotential and all-electron calculations. To this…

计算物理 · 物理学 2019-10-02 Bikash Kanungo , Vikram Gavini

In this article, we derive fast and robust parallel-in-time preconditioned iterative methods for the all-at-once linear systems arising upon discretization of time-dependent PDEs. The discretization we employ is based on a Runge--Kutta…

数值分析 · 数学 2023-04-25 Santolo Leveque , Luca Bergamaschi , Ángeles Martínez , John W. Pearson

Joint diagonalization, the process of finding a shared set of approximate eigenvectors for a collection of matrices, arises in diverse applications such as multidimensional harmonic analysis or quantum information theory. This task is…

最优化与控制 · 数学 2025-02-12 Erik Troedsson , Marcus Carlsson , Herwig Wendt

This work aims to construct an efficient and highly accurate numerical method to address the time singularity at $t=0$ involved in a class of time-fractional parabolic integro-partial differential equations in one and two dimensions. The…

数值分析 · 数学 2024-09-27 Sudarshan Santra , Ratikanta Behera

This paper develops a novel deep learning approach for solving evolutionary equations, which integrates sequential learning strategies with an enhanced hard constraint strategy featuring trainable parameters, addressing the low…

机器学习 · 计算机科学 2025-03-25 Yushi Zhang , Shuai Su , Yong Wang , Yanzhong Yao

The ParaDiag family of algorithms solves differential equations by using preconditioners that can be inverted in parallel through diagonalization. In the context of optimal control of linear parabolic PDEs, the state-of-the-art ParaDiag…

数值分析 · 数学 2024-03-15 Arne Bouillon , Giovanni Samaey , Karl Meerbergen

In this paper we discuss the use of implicit Runge-Kutta schemes for the time discretization of optimal control problems with evolution equations. The specialty of the considered discretizations is that the discretizations schemes for the…

数值分析 · 数学 2013-11-05 Thomas G. Flaig

In recent years, various means of efficiently detecting changepoints in the univariate setting have been proposed, with one popular approach involving minimising a penalised cost function using dynamic programming. In some situations, these…

统计方法学 · 统计学 2018-10-09 S. O. Tickle , I. A. Eckley , P. Fearnhead , K. Haynes

In this paper a technique is suggested to integrate linear initial boundary value problems with exponential quadrature rules in such a way that the order in time is as high as possible. A thorough error analysis is given for both the…

数值分析 · 数学 2017-04-05 Begoña Cano , Marí a Jesús Moreta

Parallel-in-time methods for partial differential equations (PDEs) have been the subject of intense development over recent decades, particularly for diffusion-dominated problems. It has been widely reported in the literature, however, that…

数值分析 · 数学 2023-03-22 H. De Sterck , R. D. Falgout , O. A. Krzysik , J. B. Schroder

Solving inverse problems and achieving statistical rigour in landscape evolution models requires running many model realizations. Parallel computation is necessary to achieve this in a reasonable time. However, no previous algorithm is…

计算工程、金融与科学 · 计算机科学 2019-01-23 Richard Barnes

In arXiv:2305.03945 [math.NA], a first-order optimization algorithm has been introduced to solve time-implicit schemes of reaction-diffusion equations. In this research, we conduct theoretical studies on this first-order algorithm equipped…

数值分析 · 数学 2025-04-01 Shu Liu , Xinzhe Zuo , Stanley Osher , Wuchen Li

In view of the existing limitations of sequential computing, parallelization has emerged as an alternative in order to improve the speedup of numerical simulations. In the framework of evolutionary problems, space-time parallel methods…

数值分析 · 数学 2025-02-13 Andrés Arrarás , Francisco J. Gaspar , Iñigo Jimenez-Ciga , Laura Portero

In this paper we propose a time discretization of a system of two parabolic equations describing diffusion-driven atom rearrangement in crystalline matter. The equations express the balances of microforces and microenergy; the two phase…

偏微分方程分析 · 数学 2019-02-20 Pierluigi Colli , Gianni Gilardi , Pavel Krejčí , Paolo Podio-Guidugli , Jürgen Sprekels

We consider recent work of Haber and Ruthotto 2017 and Chang et al. 2018, where deep learning neural networks have been interpreted as discretisations of an optimal control problem subject to an ordinary differential equation constraint. We…

In the framework of real Hilbert spaces we study continuous in time dynamics as well as numerical algorithms for the problem of approaching the set of zeros of a single-valued monotone and continuous operator $V$. The starting poin is a…

最优化与控制 · 数学 2024-02-23 Radu Ioan Bot , Ernö Robert Csetnek , Dang-Khoa Nguyen

A single-step high-order implicit time integration scheme for the solution of transient and wave propagation problems is presented. It is constructed from the Pad\'e expansions of the matrix exponential solution of a system of first-order…

数值分析 · 数学 2022-06-10 Chongmin Song , Sascha Eisenträger

Physics-informed neural networks (PINNs) have recently emerged as a popular approach for solving forward and inverse problems involving partial differential equations (PDEs). Compared to fully connected neural networks, PINNs based on…

数值分析 · 数学 2025-08-06 Jiahao Song , Wenbo Cao , Weiwei Zhang

We revisit the problem of finding optimal strategies for deterministic Markov Decision Processes (DMDPs), and a closely related problem of testing feasibility of systems of $m$ linear inequalities on $n$ real variables with at most two…

数据结构与算法 · 计算机科学 2021-10-29 Adam Karczmarz

The PC algorithm is the state-of-the-art algorithm for causal structure discovery on observational data. It can be computationally expensive in the worst case due to the conditional independence tests are performed in an…

机器学习 · 计算机科学 2021-09-13 Kai Zhang , Chao Tian , Kun Zhang , Todd Johnson , Xiaoqian Jiang