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An Efficient Saddle Search Method for Ordered Phase Transitions Involving Translational Invariance

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SSRN

SSRN 2024年

作者： Cui, Gang Jiang, Kai Zhou, Tiejun Hunan Key Laboratory for Computation and Simulation in Science and Engineering Key Laboratory of Intelligent Computing and Information Processing Ministry of Education School of Mathematics and Computational Science Xiangtan University Hunan Xiangtan411105 China

In this work, we propose an efficient nullspace-preserving saddle search (NPSS) method for a class of phase transitions involving translational invariance, where the critical states are often degenerate. The NPSS method includes two stages, escaping from the basin and searching for the index-1 generalized saddle point. The NPSS method climbs upward from the generalized local minimum in segments to overcome the challenges of degeneracy. In each segment, an effective ascent direction is ensured by keeping this direction orthogonal to the nullspace of the initial state in this segment. This method can escape the basin quickly and converge to the transition states efficiently. We apply the NPSS method to the phase transitions between crystals, and between crystal and quasicrystal, based on the Landau-Brazovskii and Lifshitz-Petrich free energy functionals. Numerical results show a good performance of the NPSS method. © 2024, The Authors. All rights reserved.

关键词： Free energy

A GENERAL ALTERNATING-DIRECTION IMPLICIT FRAMEWORK WITH GAUSSIAN PROCESS REGRESSION PARAMETER PREDICTION FOR LARGE SPARSE LINEAR SYSTEMS

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arXiv 2021年

作者： Jiang, Kai Su, Xuehong Zhang, Juan Key Laboratory of Intelligent Computing and Information Processing of Ministry of Education Hunan Key Laboratory for Computation and Simulation in Science and Engineering School of Mathematics and Computational Science Xiangtan University Hunan Xiangtan411105 China

This paper proposes an efficient general alternating-direction implicit (GADI) framework for solving large sparse linear systems. The convergence property of the GADI framework is discussed. Most of existing ADI methods can be unified in the developed framework. Meanwhile the GADI framework can derive new ADI methods. Moreover, as the algorithm efficiency is sensitive to the splitting parameters, we offer a data-driven approach, the Gaussian process regression (GPR) method based on the Bayesian inference, to predict the GADI framework’s relatively optimal parameters. The GPR method only requires a small training data set to learn the regression prediction mapping, can predict accurate splitting parameters, and has high generalization capability. It allows us to efficiently solve linear systems with a one-shot computation, and does not require any repeated computations. Finally, we use the three-dimensional convection-diffusion equation, two-dimensional parabolic equation, and continuous Sylvester matrix equation to examine the performance of our proposed methods. Numerical results demonstrate that the proposed framework is faster tens to thousands of times than the existing ADI methods, such as (inexact) Hermitian and skew-Hermitian splitting type methods in which the consumption of obtaining relatively optimal splitting parameters is ignored. As a result, our proposed methods can solve much larger linear systems which these existing ADI methods have not reached. Copyright © 2021, The Authors. All rights reserved.

关键词： Linear systems

Multitask kernel-learning parameter prediction method for solving time-dependent linear systems

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arXiv 2022年

作者： Jiang, Kai Zhang, Juan Zhou, Qi Key Laboratory of Intelligent Computing and Information Processing of Ministry of Education Hunan key Laboratory for Computation and Simulation in Science and Engineering School of Mathematics and Computational Science Xiangtan University Hunan Xiangtan411105 China

Matrix splitting iteration methods play a vital role in solving large sparse linear systems. Their performance heavily depends on the splitting parameters, however, the approach of selecting optimal splitting parameters has not been well developed. In this paper, we present a multitask kernel-learning parameter prediction method to automatically obtain relatively optimal splitting parameters, which contains simultaneous multiple parameters prediction and a data-driven kernel learning. For solving time-dependent linear systems, including linear differential systems and linear matrix systems, we give a new matrix splitting Kronecker product method, as well as its convergence analysis and preconditioning strategy. Numerical results illustrate our methods can save an enormous amount of time in selecting the relatively optimal splitting parameters compared with the exists methods. Moreover, our iteration method as a preconditioner can effectively accelerate GMRES. As the dimension of systems increases, all the advantages of our approaches becomes significantly. Especially, for solving the differential Sylvester matrix equation, the speedup ratio can reach tens to hundreds of times when the scale of the system is larger than one hundred thousand. Copyright © 2022, The Authors. All rights reserved.

关键词： Linear systems

Conservative nonconforming virtual element method for stationary incompressible magnetohydrodynamics

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arXiv 2024年

作者： Dong, Xiaojing Huang, Yunqing Wang, Tianwen Hunan Key Laboratory for Computation and Simulation in Science and Engineering Key Laboratory of Intelligent Computing & Information Processing of Ministry of Education School of Mathematics and Computational Science Xiangtan University Hunan Xiangtan411105 China

In this paper, we propose a conservative nonconforming virtual element method for the full stationary incompressible magnetohydrodynamics model. We leverage the virtual element satisfactory divergence-free property to ensure mass conservation for the velocity field. The condition of the well-posedness of the proposed method, as well as the stability are derived. We establish optimal error estimates in the discrete energy norm for both the velocity and magnetic field. Furthermore, by employing a new technique, we obtain the optimal error estimates in L2-norm without any additional conditions. Finally, numerical experiments are presented to validate the theoretical analysis. In the implementation process, we adopt the effective Oseen iteration to handle the nonlinear system. © 2024, CC BY-NC-ND.

关键词： Magnetohydrodynamics

A spring pair method of finding saddle points using the minimum energy path as a compass

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arXiv 2024年

作者： Cui, Gang Jiang, Kai Hunan Key Laboratory for Computation and Simulation in Science and Engineering Key Laboratory of Intelligent Computing and Information Processing Ministry of Education School of Mathematics and Computational Science Xiangtan University Hunan Xiangtan411105 China

Finding index-1 saddle points is crucial for understanding phase transitions. In this work, we propose a simple yet efficient approach, the spring pair method (SPM), to accurately locate saddle points. Without requiring Hessian information, SPM evolves a single pair of spring-coupled particles on the potential energy surface. By cleverly designing complementary drifting and climbing dynamics based on gradient decomposition, the spring pair converges onto the minimum energy path (MEP) and spontaneously aligns its orientation with the MEP tangent, providing a reliable ascent direction for efficient convergence to saddle points. SPM fundamentally differs from traditional surface walking methods, which rely on the eigenvectors of Hessian that may deviate from the MEP tangent, potentially leading to convergence failure or undesired saddle points. The efficiency of SPM for finding saddle points is verified by ample examples, including high-dimensional Lennard-Jones cluster rearrangement and the Landau energy functional involving quasicrystal phase *** Codes 82B26 Copyright © 2024, The Authors. All rights reserved.

关键词： Quantum chemistry

A high order composite scheme for the second order elliptic problem with nonlocal boundary and its fast algorithm

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Applied Mathematics and computation 2014年 227卷 212-221页

作者： Cunyun Nie Shi Shu Haiyuan Yu Qianjiang An Department of Mathematics and Physics The Hunan Institution of Engineering Xiangtan City Hunan 411104 China Hunan Key Laboratory for Computation & Simulation in Science and Engineering Key Laboratory of Intelligent Computing & Information Processing of Ministry of Education Xiangtan University Hunan 411105 China Department of Mathematics The Institute of Tongren Guizhou 554300 China

The elliptic problem with nonlocal boundary condition is widely applied in the field of science and engineering. Firstly, we construct a linear finite element scheme for the nonlocal boundary problem, and derive the optimal L 2 error estimate. Then, based on the quadratic finite element and the extrapolation linear finite element methods, we present a composite scheme, and prove that it is convergent order three. Furthermore, we design an upper triangular preconditioning algorithm for the linear finite element discrete system. Finally, numerical results not only validate that the new algorithm is efficient, but also show that the new scheme is convergent order three, furthermore order four on uniform grids.

关键词： The elliptic problem with nonlocal boundary condition The finite element method An upper triangular preconditioner Algebraic multigrid method

A general alternating-direction implicit Newton method for solving complex continuous-time algebraic Riccati matrix equation

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arXiv 2022年

作者： Li, Shifeng Jiang, Kai Zhang, Juan Key Laboratory of Intelligent Computing and Information Processing of Ministry of Education Hunan Key Laboratory for Computation and Simulation in Science and Engineering School of Mathematics and Computational Science Xiangtan University Hunan Xiangtan411105 China

In this paper, applying the Newton method, we transform the complex continuous-time algebraic Riccati matrix equation into a Lyapunov equation. Then, we introduce an efficient general alternating-direction implicit (GADI) method to solve the Lyapunov equation. The inexact Newton-GADI method is presented to save computational amount effectively. Moreover, we analyze the convergence of the Newton-GADI method. The convergence rate of the Newton-GADI and Newton-ADI methods is compared by analyzing their spectral radii. Furthermore, we give a way to select the quasi-optimal parameter. Corresponding numerical tests are shown to illustrate the effectiveness of the proposed algorithms. © 2022, CC BY-SA.

关键词： Newton-Raphson method

A Hybrid Iterative Neural Solver Based on Spectral Analysis for Parametric PDEs

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arXiv 2024年

作者： Cui, Chen Jiang, Kai Liu, Yun Shu, Shi Hunan Key Laboratory for Computation and Simulation in Science and Engineering Key Laboratory of Intelligent Computing and Information Processing of Ministry of Education School of Mathematics and Computational Science Xiangtan University Hunan Xiangtan411105 China

Recently, deep learning-based hybrid iterative methods (DL-HIM) have emerged as a promising approach for designing fast neural solvers to tackle large-scale sparse linear systems. DL-HIM combine the smoothing effect of simple iterative methods with the spectral bias of neural networks, which allows them to effectively eliminate both high-frequency and low-frequency error components. However, their efficiency may decrease if simple iterative methods can not provide effective smoothing, making it difficult for the neural network to learn mid-frequency and high-frequency components. This paper first conducts a convergence analysis for general DL-HIM from a spectral viewpoint, concluding that under reasonable assumptions, DL-HIM exhibit a convergence rate independent of grid size h and physical parameters µ. To meet these assumptions, we design a neural network from an eigen perspective, focusing on learning the eigenvalues and eigenvectors corresponding to error components that simple iterative methods struggle to eliminate. Specifically, the eigenvalues are learned by a meta subnet, while the eigenvectors are approximated using Fourier modes with a transition matrix provided by another meta subnet. The resulting DL-HIM, termed the Fourier Neural Solver (FNS), can be trained to achieve a convergence rate independent of grid size and PDE parameters by designing a loss function that ensures the neural network complements the smoothing effect of Jacobi iterative methods. We verify the performance of FNS on six types of linear parametric *** Codes 65F10, 65F08, 68T07, 65N22, 90C06 Copyright © 2024, The Authors. All rights reserved.

关键词： Eigenvalues and eigenfunctions

A MULTI-CATEGORY INVERSE DESIGN NEURAL NETWORK AND ITS APPLICATION TO DIBLOCK COPOLYMERS

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arXiv 2022年

作者： Wei, Dan Zhou, Tiejun Huang, Yunqing Jiang, Kai Hunan Key Laboratory for Computation and Simulation in Science and Engineering Key Laboratory of Intelligent Computing and Information Processing Ministry of Education School of Mathematics and Computational Science Xiangtan University Hunan Xiangtan411105 China

In this work, we design a multi-category inverse design neural network to map ordered periodic structure to physical parameters. The neural network model consists of two parts, a classifier and Structure-Parameter-Mapping (SPM) subnets. The classifier is used to identify structure, and the SPM subnets are used to predict physical parameters for desired structures. We also present an extensible reciprocal-space data augmentation method to guarantee the rotation and translation invariant of periodic structures. We apply the proposed network model and data augmentation method to two-dimensional diblock copolymers based on the Landau-Brazovskii model. Results show that the multi-category inverse design neural network is high accuracy in predicting physical parameters for desired structures. Moreover, the idea of multi-categorization can also be extended to other inverse design *** Codes 68T07, 35R30, 35Q68, 74E15, 03C64 Copyright © 2022, The Authors. All rights reserved.

关键词： Block copolymers