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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

FOURIER NEURAL SOLVER FOR LARGE SPARSE LINEAR ALGEBRAIC SYSTEMS

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arXiv 2022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

Large sparse linear algebraic systems can be found in a variety of scientific and engineering fields, and many scientists strive to solve them in an efficient and robust manner. In this paper, we propose an interpretable neural solver, the Fourier Neural Solver (FNS), to address them. FNS is based on deep learning and Fast Fourier transform. Because the error between the iterative solution and the ground truth involves a wide range of frequency modes, FNS combines a stationary iterative method and frequency space correction to eliminate different components of the error. Local Fourier analysis reveals that the FNS can pick up on the error components in frequency space that are challenging to eliminate with stationary methods. Numerical experiments on the anisotropy diffusion equation, convection-diffusion equation, and Helmholtz equation show that FNS is more efficient and more robust than the state-of-the-art neural *** Codes 65F10 65N22 68T07 35Q68 Copyright © 2022, The Authors. All rights reserved.

关键词： Fourier analysis

ENHANCED GRADIENT RECOVERY-BASED A POSTERIORI ERROR ESTIMATOR AND ADAPTIVE FINITE ELEMENT METHOD FOR ELLIPTIC EQUATIONS

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arXiv 2025年

作者： Liu, Ying Xiao, Jingjing Yi, Nianyu Cao, Huihui Department of Mathematics School of Science Xi’an University of Technology Xi’an710000 China School of Mathematics Shandong University Jinan250100 China School of Mathematics and Computational Science Xiangtan University Hunan Key Laboratory for Computation and Simulation in Science and Engineering Hunan National Center for Applied Mathematics Xiangtan411105 China

Recovery type a posteriori error estimators are popular, particularly in the engineering community, for their computationally inexpensive, easy to implement, and generally asymptotically exactness. Unlike the residual type error estimators, one can not establish upper and lower a posteriori error bounds for the classical recovery type error estimators without the saturation assumption. In this paper, we first present three examples to show the unsatisfactory performance in the practice of standard residual or recovery-type error estimators, then, an improved gradient recovery-based a posteriori error estimator is constructed. The proposed error estimator contains two parts, one is the difference between the direct and post-processed gradient approximations, and the other is the residual of the recovered gradient. The reliability and efficiency of the enhanced estimator are derived. Based on the improved recovery-based error estimator and the newest-vertex bisection refinement method with a tailored mark strategy, an adaptive finite element algorithm is designed. We then prove the convergence of the adaptive method by establishing the contraction of gradient error plus oscillation. Numerical experiments are provided to illustrate the asymptotic exactness of the new recovery-based a posteriori error estimator and the high efficiency of the corresponding adaptive algorithm. Copyright © 2025, The Authors. All rights reserved.

关键词： Finite element method

ANISOTROPIC ANALYSIS OF VEM FOR TIME-HARMONIC MAXWELL EQUATIONS IN INHOMOGENEOUS MEDIA WITH LOW REGULARITY

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arXiv 2023年

作者： Chen, Chunyu Guo, Ruchi Wei, Huayi School of Mathematics and Computational Science Xiangtan University National Center for Applied Mathematics in Hunan Hunan Key Laboratory for Computation and Simulation in Science and Engineering Xiangtan411105 China Department of Mathematics University of California IrvineCA92697 United States

It has been extensively studied in the literature that solving Maxwell equations is very sensitive to the mesh structure, space conformity and solution regularity. Roughly speaking, for almost all the methods in the literature, optimal convergence for low-regularity solutions heavily relies on conforming spaces and highly-regular simplicial meshes. This can be a significant limitation for many popular methods based on polytopal meshes in the case of inhomogeneous media, as the discontinuity of electromagnetic parameters can lead to quite low regularity of solutions near media interfaces, and potentially worsened by geometric singularities, making many popular methods based on broken spaces, non-conforming or polytopal meshes particularly challenging to apply. In this article, we present a virtual element method for solving an indefinite time-harmonic Maxwell equation in 2D inhomogeneous media with quite arbitrary polytopal meshes, and the media interface is allowed to have geometric singularity to cause low regularity. There are two key novelties: (i) the proposed method is theoretically guaranteed to achieve robust optimal convergence for solutions with merely Hθ regularity, θ ∈ (1/2, 1];(ii) the polytopal element shape can be highly anisotropic and shrinking, and an explicit formula is established to describe the relationship between the shape regularity and solution regularity. Extensive numerical experiments will be given to demonstrate the effectiveness of the proposed method. Copyright © 2023, The Authors. All rights reserved.

关键词： Maxwell equations

Two-Relaxation-Time Regularized Lattice Boltzmann Model for Navier-Stokes Equations

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SSRN

SSRN 2024年

作者： Yu, Yuan Qin, Zuojian Gu, Qingqing Chen, Siwei Shu, Shi Yuan, Hai-Zhuan School of Mathematics and Computational Science Xiangtan University Xiangtan411105 China National Center for Applied Mathematics in Hunan Xiangtan411105 China Hunan Key Laboratory for Computation and Simulation in Science and Engineering Xiangtan University Xiangtan411105 China School of Energy and Power Engineering University of Shanghai for Science and Technology Shanghai200093 China

In this paper, we develop a two-relaxation-time regularized lattice Boltzmann (TRT-RLB) model for simulating weakly compressible isothermal flows, which demonstrates superior stability and accuracy over existing models such as the regularized lattice Boltzmann (RLB) and two-relaxation-time (TRT) models. In this model, a free relaxation parameter, τs,2, is employed to relax the regularized non-equilibrium third-order terms. Chapman-Enskog analysis reveals that our model can accurately recover the Navier-Stokes equations. Theoretical analysis and numerical experiments both confirm the model’s ability to eliminate non-physical numerical slip associated with the half-way bounce-back scheme. Our simulations of the double shear layer problem and Taylor-Green vortex flow exhibit pronounced advantages in terms of stability and accuracy, even under super-high Reynolds numbers as high as Re = 107. Additionally, the simulation of creeping flow around a square cylinder showcases the model’s precision in computing ultra-low Reynolds numbers down to Re = 10−7. This robust capability confirms the proposed model as a highly effective and adaptable tool in computational fluid dynamics. © 2024, The Authors. All rights reserved.

关键词： Navier Stokes equations

Stability of diverse dodecagonal quasicrystals in T-shaped liquid crystalline molecules

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arXiv 2024年

作者： Wang, Xin Shi, An-Chang Zhang, Pingwen 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 Department of Physics and Astronomy McMaster University HamiltonONL8S4M1 Canada School of Mathematics and Statistics Wuhan University Wuhan430072 China

Quasicrystals are intriguing ordered structures characterized by the lack of translational symmetry and the existence of rotational symmetry. The tiling of different geometric units such as triangles and squares in two-dimensional space can result in a great variety of quasicrystals that could be realized by the self-assembly of liquid crystalline molecules. In this study, we introduce three self-similar dodecagonal tilings, including a novel Diamond-Square-Triangle pattern, composed of triangular and quadrangular tiles and examine their thermodynamic stability by using the self-consistent field theory applied to T-shaped liquid crystalline molecules. Specifically, we detail the inflation rules for the construction of these dodecagonal tilings and analyze their self-similarity, and show that these tilings can be viewed as projections of higher-dimensional periodic lattice points with projection windows. Using these dodecagonal tilings as initial configurations of the SCFT results in solutions corresponding to quasicrystals that could form from the T-shaped liquid crystalline molecules. The relative stability of these aperiodic phases is analyzed to obtain design rules that could stabilize quasicrystals. Meanwhile, we provide two criteria for distinguishing three dodecagonal quasicrystals and their approximants by analyzing their diffraction peaks. These findings shed new lighten on the discovery of new quasicrystals in soft materials. Copyright © 2024, The Authors. All rights reserved.

关键词： Quasicrystals

Designing a minimal Landau model to stabilize desired quasicrystals

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Physical Review Research 2025年第2期7卷 023021-023021页

作者： Wei Si Shifeng Li Pingwen Zhang An-Chang Shi Kai Jiang School of Mathematics and Computational Science Hunan Key Laboratory for Computation and Simulation in Science and Engineering Xiangtan University Hunan 411105 China School of Mathematics and Statistics Wuhan University Wuhan 430072 China LMAM CAPT and School of Mathematical Sciences Peking University Beijing 100871 China Department of Physics and Astronomy McMaster University Hamilton L8S 4M1 Canada

Interparticle interactions with multiple length scales play a pivotal role in the formation and stability of quasicrystals. Choosing a minimal set of length scales to stabilize a given quasicrystal is a challenging problem. To address this challenge, we propose a symmetry-preserving screening method (SPSM) to design a Landau theory with a minimal number of length scales—referred to as the minimal Landau theory—that includes only the essential length scales necessary to stabilize quasicrystals. Based on a generalized multiple-length-scale Landau theory, SPSM first evaluates various spectral configurations of candidate structures under a hard constraint. It then identifies the configuration with the lowest free energy. Using this optimal configuration, SPSM calculates phase diagrams to explore the thermodynamic stability of desired quasicrystals. SPSM can design a minimal Landau theory capable of stabilizing the desired quasicrystals by incrementally increasing the number of length scales. Our application of SPSM has not only confirmed known behaviors in 10- and 12-fold quasicrystals but also led to a significant prediction that quasicrystals with 8-, 14-, 16-, and 18-fold symmetry could be stable within three-length-scale Landau models.

关键词： Quasicrystals

ON THE APPROXIMATION OF QUASIPERIODIC FUNCTIONS WITH DIOPHANTINE FREQUENCIES BY PERIODIC FUNCTIONS

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arXiv 2023年

作者： Jiang, Kai Li, Shifeng Zhang, Pingwen 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 School of Mathematics and Statistics Wuhan University Wuhan430072 China School of Mathematical Sciences Peking University Beijing100871 China

We present an analysis of the approximation error for a d-dimensional quasiperiodic function f with Diophantine frequencies, approximated by a periodic function with the fundamental domain [0, L1) × [0, L2) × · · · × [0, Ld). When f has a certain regularity, its global behavior can be described by a finite number of Fourier components and has a polynomial decay at infinity. The dominant part of periodic approximation error is bounded by (formula presented), where Lj belongs to the best simultaneous approximation sequence and sj is the number of different irrational elements in j-th dimension component of Fourier frequencies, respectively. Meanwhile, we discuss the approximation rate. Finally, these analytical results are verified by some examples. Copyright © 2023, The Authors. All rights reserved.

关键词： Natural frequencies

ACCURATELY RECOVER GLOBAL QUASIPERIODIC SYSTEMS BY FINITE POINTS

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arXiv 2023年

作者： Jiang, Kai Zhou, Qi Zhang, Pingwen 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 School of Mathematics and Statistics Wuhan University Wuhan430072 China School of Mathematical Sciences Peking University Beijing100871 China

Quasiperiodic systems, related to irrational numbers, are space-filling structures without decay nor translation invariance. How to accurately recover these systems, especially for non-smooth cases, presents a big challenge in numerical computation. In this paper, we propose a new algorithm, finite points recovery (FPR) method, which is available for both smooth and non-smooth cases, to address this challenge. The FPR method first establishes a homomorphism between the lower-dimensional definition domain of the quasiperiodic function and the higher-dimensional torus, then recovers the global quasiperiodic system by employing interpolation technique with finite points in the definition domain without dimensional lifting. Furthermore, we develop accurate and efficient strategies of selecting finite points according to the arithmetic properties of irrational numbers. The corresponding mathematical theory, convergence analysis, and computational complexity analysis on choosing finite points are presented. Numerical experiments demonstrate the effectiveness and superiority of FPR approach in recovering both smooth quasiperiodic functions and piecewise constant Fibonacci quasicrystals. While existing spectral methods encounter difficulties in accurately recovering non-smooth quasiperiodic *** Codes 11J68, 65D05, 65D15, 68W25 © 2023, CC BY-NC-ND.

关键词： Interpolation