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Recent progress in quantifying substituent effects

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Recent progress in quantifying substituent effects

作者： Cao, Chenzhong Wu, Yaxin Key Laboratory of Theoretical Chemistry and Molecular Simulation Ministry of Education Hunan University of Science and Technology Xiangtan 411201 China School of Chemistry and Chemical Engineering University of South China Hengyang 421001 China

This paper summarizes significant progress in quantifying organic substituent effects in the last 20 years. The main content is as follows: (1) The principle of electronegativity equalization has gained wide acceptance, and has been used to calculate the intramolecular charge distribution and inductive effect of groups. A valence electrons equalization method was proposed to compute the molecular electronegativity on the basis of geometric mean method, harmonic mean method, and weighted mean method. This new calculation method further extended the application of the principle of electronegativity equalization. (2) A scale method was established for experimentally determining the electrophilic and nucleophilic ability of reagents, in which benzhydryliumions and quinone methides were taken as the reference compounds, and the research field was extended to the gas phase conditions, organometallic reaction and radicals system. Moreover, the nucleophilicity parameters N and electrophilicity parameters E for a series of reagents were obtained. The definition and quantitative expression of electrophilicity index ω and nucleophilicity index ω - were proposed theoretically, and the correlation between the parameters from experimental determination and the indexes from theoretical calculation was also investigated. (3) The polarizability effect parameter was initially calculated by empirical method and further developed by quantum chemistry method. Recently, the polarizability effect index of alkyl (PEI) and groups (PEIX) were proposed by statistical method, and got wide applications in explaining and estimating gas-phase acidity and basicity, ionization energy, enthalpy of formation, bond energy, reaction rate, water solubility and chromatographic retention for organic compounds. (4) The excited-state substituent constant σ ccex obtained directly from the UV absorption energy data of substituted benzenes, is different from the polar constants in molecular ground state and th

关键词： Addition reactions

A spatial sixth-order CCD-TVD method for solving multidimensional coupled Burgers' equation

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arXiv 2018年

作者： Pan, Kejia Wu, Xiaoxin Yue, Xiaoqiang Ni, Runxin School of Mathematics and Statistics Central South University Changsha Hunan410083 China School of Mathematics and Computational Science Hunan Key Laboratory for Computation and Simulation in Science and Engineering Xiangtan University Hunan411105 China

In this paper, an efficient and high-order accuracy finite difference method is proposed for solving multidimensional nonlinear Burgers' equation. The third-order three stage Runge-Kutta total variation diminishing (TVD) scheme is employed for the time discretization, and the three-point combined compact difference (CCD) scheme is used for spatial discretization. Our method is third-order accurate in time and sixth-order accurate in space. The CCD-TVD method treats the nonlinear term explicitly thus it is very efficient and easy to implement. In addition, we prove the unique solvability of the CCD system under non-periodic boundary conditions. Numerical experiments including both two-dimensional and three-dimensional problems have been conducted to demonstrate the high efficiency and accuracy of the proposed method. Copyright © 2018, The Authors. All rights reserved.

关键词： Runge Kutta methods

Low-rank generalized alternating direction implicit iteration method for solving matrix equations

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arXiv 2024年

作者： Zhang, Juan Xun, Wenlu 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 Xiangtan China School of Mathematics and Computational Science Xiangtan University Hunan Xiangtan China

This paper presents an effective low-rank generalized alternating direction implicit iteration (R-GADI) method for solving large-scale sparse and stable Lyapunov matrix equations and continuous-time algebraic Riccati matrix equations. The method is based on generalized alternating direction implicit iteration (GADI), which exploits the low-rank property of matrices and utilizes the Cholesky factorization approach for solving. The advantage of the new algorithm lies in its direct and efficient low-rank formulation, which is a variant of the Cholesky decomposition in the Lyapunov GADI method, saving storage space and making it computationally effective. When solving the continuous-time algebraic Riccati matrix equation, the Riccati equation is first simplified to a Lyapunov equation using the Newton method, and then the R-GADI method is employed for computation. Additionally, we analyze the convergence of the R-GADI method and prove its consistency with the convergence of the GADI method. Finally, the effectiveness of the new algorithm is demonstrated through corresponding numerical experiments. Copyright © 2024, The Authors. All rights reserved.

关键词： Riccati equations

A general alternating direction implicit iteration method for solving complex symmetric linear systems

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arXiv 2024年

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

We have introduced the generalized alternating direction implicit iteration (GADI) method for solving large sparse complex symmetric linear systems and proved its convergence properties. Additionally, some numerical results have demonstrated the effectiveness of this algorithm. Furthermore, as an application of the GADI method in solving complex symmetric linear systems, we utilized the flattening operator and Kronecker product properties to solve Lyapunov and Riccati equations with complex coefficients using the GADI method. In solving the Riccati equation, we combined inner and outer iterations, first simplifying the Riccati equation into a Lyapunov equation using the Newton method, and then applying the GADI method for solution. Finally, we provided convergence analysis of the method and corresponding numerical results. Copyright © 2024, The Authors. All rights reserved.

关键词： Riccati equations

Adaptive BDDC algorithms for the system arising from plane wave discretization of Helmholtz equations

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arXiv 2018年

作者： Peng, Jie Wang, Junxian Shu, Shi School of Mathematics and Computational Science Xiangtan University Xiangtan411105 China Hunan Key Laboratory for Computation and Simulation in Science and Engineering Xiangtan University Xiangtan411105 China

Balancing domain decomposition by constraints (BDDC) algorithms with adaptive primal constraints are developed in a concise variational framework for the weighted plane wave least-squares (PWLS) discritization of Helmholtz equations with high and various wave numbers. The unknowns to be solved in this preconditioned system are defined on elements rather than vertices or edges, which are different from the well-known discritizations such as the classical finite element method. Through choosing suitable "interface" and appropriate primal constraints with complex coefficients and introducing some local techniques, we developed a two-level adaptive BDDC algorithm for the PWLS discretization, and the condition number of the preconditioned system is proved to be bounded above by a user-defined tolerance and a constant which is only dependent on the maximum number of interfaces per subdomain. A multilevel algorithm is also attempted to resolve the bottleneck in large scale coarse problem. Numerical results are carried out to confirm the theoretical results and illustrate the efficiency of the proposed *** Codes 65N30, 65F10, 65N55 Copyright © 2018, The Authors. All rights reserved.

关键词： Helmholtz equation

Low-rank alternating direction doubling algorithm for solving large-scale continuous time algebraic Riccati equations

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arXiv 2024年

This paper proposes an effective low-rank alternating direction doubling algorithm (R-ADDA) for computing numerical low-rank solutions to large-scale sparse continuous-time algebraic Riccati matrix equations. The method is based on the alternating direction doubling algorithm (ADDA), utilizing the low-rank property of matrices and employing Cholesky factorization for solving. The advantage of the new algorithm lies in computing only the 2k-th approximation during the iterative process, instead of every approximation. Its efficient low-rank formula saves storage space and is highly effective from a computational perspective. Finally, the effectiveness of the new algorithm is demonstrated through theoretical analysis and numerical experiments. Copyright © 2024, The Authors. All rights reserved.

关键词： Matrix algebra

Fast θ -Maruyama scheme for stochastic Volterra integral equations of convolution type: mean-square stability and strong convergence analysis

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computational and Applied Mathematics 2023年第3期42卷

作者： Wang, Mengjie Dai, Xinjie Yu, Yanyan Xiao, Aiguo Hunan Key Laboratory for Computation and Simulation in Science and Engineering National Center for Applied Mathematics in Hunan Key Laboratory of Intelligent Computing and Information Processing of Ministry of Education Xiangtan University Hunan Xiangtan411105 China School of Mathematics and Statistics Yunnan University Yunnan Kunming650504 China

In this paper, a fast θ-Maruyama method is proposed for solving stochastic Volterra integral equations of convolution type with singular and Hölder continuous kernels based on the sum-of-exponentials approximation. Furthermore, the average storage O(N) and the calculation cost O(N2) of θ-Maruyama scheme are reduced to O(log N) and O(Nlog N) for T 1 or O(log 2N) and O(Nlog 2N) for T≈ 1 , respectively, which implies that the fast θ-Maruyama scheme is confirmed to improve the computational efficiency of the θ-Maruyama method. Under the local Lipschitz and linear growth conditions, strong convergence of the given numerical scheme are obtained. Then, for the linear test equation, we show the asymptotic behavior of solutions in mean square sense. Further, we obtain the explicit structure of the stability matrices and some numerical results of the mean-square stability for the fast θ-Maruyama method applied to the linear test equation. Finally, some numerical experiments are also given to illustrate the effectiveness of the method. © 2023, The Author(s) under exclusive licence to Sociedade Brasileira de Matemática Aplicada e Computacional.

关键词： computational efficiency

Optimization methods for solving matrix equations

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arXiv 2024年

作者： Zhang, Juan Luo, Xiao 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 Xiangtan China School of Mathematics and Computational Science Xiangtan University Hunan Xiangtan China

In this paper, we focus on using optimization methods to solve matrix equations by transforming the problem of solving the Sylvester matrix equation or continuous algebraic Riccati equation into an optimization problem. Initially, we use a constrained convex optimization method (CCOM) to solve the Sylvester matrix equation with 2,1-norm, where we provide a convergence analysis and numerical examples of CCOM;however, the results show that the algorithm is not efficient. To address this issue, we employ classical quasi-Newton methods such as DFP and BFGS algorithms to solve the Sylvester matrix equation and present the convergence and numerical results of the algorithm. Additionally, we compare these algorithms with the CG algorithm and AR algorithm, and our results demonstrate that the presented algorithms are effective. Furthermore, we propose a unified framework of the alternating direction multiplier method (ADMM) for directly solving the continuous algebraic Riccati equation (CARE), and we provide the convergence and numerical results of ADMM. Our experimental results indicate that ADMM is an effective optimization algorithm for solving CARE. Finally, to improve the effectiveness of the optimization method for solving Riccati equation, we propose the Newton-ADMM algorithm framework, where the outer iteration of this method is the classical Newton method, and the inner iteration involves using ADMM to solve Lyapunov matrix equations inexactly. We also provide the convergence and numerical results of this algorithm, which our results demonstrate are more efficient than ADMM for solving CARE. Copyright © 2024, The Authors. All rights reserved.

关键词： Newton-Raphson method

An adaptive BDDC algorithm in variational form for mortar discretizations

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arXiv 2017年

作者： Peng, Jie Shu, Shi Wang, Junxian School of Mathematics and Computational Science Xiangtan University Xiangtan411105 China Hunan Key Laboratory for Computation and Simulation in Science and Engineering Xiangtan University Xiangtan411105 China

A balancing domain decomposition by constraints (BDDC) algorithm with adaptive primal constraints in variational form is introduced and analyzed for high-order mortar discretization of two-dimensional elliptic problems with high varying and random coefficients. Some vector-valued auxiliary spaces and operators with essential properties are defined to describe the variational algorithm, and the coarse space is formed by using a transformation operator on each interface. Compared with the adaptive BDDC algorithms for conforming Galerkin approximations, our algorithm is more simple, because there is not any continuity constraints at subdomain vertices in the mortar method involved in this paper. The condition number of the preconditioned system is proved to be bounded above by a user-defined tolerance and a constant which is dependent on the maximum number of interfaces per subdomain, and independent of the mesh size and the contrast of the given coefficients. Numerical results show the robustness and efficiency of the algorithm for various model problems.65N30, 65F10, 65N55 Copyright © 2017, The Authors. All rights reserved.

关键词： Number theory