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A New Two-Parameter Family of Nonlinear Conjugate Gradient Method Without Line Search for Unconstrained Optimization Problem
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作者 ZHU Tiefeng 《Wuhan University Journal of Natural Sciences》 CAS CSCD 2024年第5期403-411,共9页
This paper puts forward a two-parameter family of nonlinear conjugate gradient(CG)method without line search for solving unconstrained optimization problem.The main feature of this method is that it does not rely on a... This paper puts forward a two-parameter family of nonlinear conjugate gradient(CG)method without line search for solving unconstrained optimization problem.The main feature of this method is that it does not rely on any line search and only requires a simple step size formula to always generate a sufficient descent direction.Under certain assumptions,the proposed method is proved to possess global convergence.Finally,our method is compared with other potential methods.A large number of numerical experiments show that our method is more competitive and effective. 展开更多
关键词 unconstrained optimization conjugate gradient method without line search global convergence
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Highly Accurate Golden Section Search Algorithms and Fictitious Time Integration Method for Solving Nonlinear Eigenvalue Problems
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作者 Chein-Shan Liu Jian-Hung Shen +1 位作者 Chung-Lun Kuo Yung-Wei Chen 《Computer Modeling in Engineering & Sciences》 SCIE EI 2024年第5期1317-1335,共19页
This study sets up two new merit functions,which are minimized for the detection of real eigenvalue and complex eigenvalue to address nonlinear eigenvalue problems.For each eigen-parameter the vector variable is solve... This study sets up two new merit functions,which are minimized for the detection of real eigenvalue and complex eigenvalue to address nonlinear eigenvalue problems.For each eigen-parameter the vector variable is solved from a nonhomogeneous linear system obtained by reducing the number of eigen-equation one less,where one of the nonzero components of the eigenvector is normalized to the unit and moves the column containing that component to the right-hand side as a nonzero input vector.1D and 2D golden section search algorithms are employed to minimize the merit functions to locate real and complex eigenvalues.Simultaneously,the real and complex eigenvectors can be computed very accurately.A simpler approach to the nonlinear eigenvalue problems is proposed,which implements a normalization condition for the uniqueness of the eigenvector into the eigenequation directly.The real eigenvalues can be computed by the fictitious time integration method(FTIM),which saves computational costs compared to the one-dimensional golden section search algorithm(1D GSSA).The simpler method is also combined with the Newton iterationmethod,which is convergent very fast.All the proposed methods are easily programmed to compute the eigenvalue and eigenvector with high accuracy and efficiency. 展开更多
关键词 Nonlinear eigenvalue problem quadratic eigenvalue problem two new merit functions golden section search algorithm fictitious time integration method
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Route Search Method for Railway Replacement Buses Adopting Ant Colony Optimization
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作者 Kei Nagaoka Kayoko Yamamoto 《Journal of Geographic Information System》 2023年第4期391-420,共30页
In recent years, Japan, and especially rural areas have faced the growing problems of debt-ridden local railway lines along with the population decline and aging population. Therefore, it is best to consider the disco... In recent years, Japan, and especially rural areas have faced the growing problems of debt-ridden local railway lines along with the population decline and aging population. Therefore, it is best to consider the discontinuation of local railway lines and introduce replacement buses to secure the transportation methods of the local people especially in rural areas. Based on the above background, targeting local railway lines that may be discontinued in the near future, appropriate bus stops when provided with potential bus stops were selected, the present study proposed a method that introduces routes for railway replacement buses adopting ant colony optimization (ACO). The improved ACO was designed and developed based on the requirements set concerning the route length, number of turns, road width, accessibility of railway lines and zones without bus stops as well as the constraint conditions concerning the route length, number of turns and zones without bus stops. Original road network data were generated and processed adopting a geographic information systems (GIS), and these are used to search for the optimal route for railway replacement buses adopting the improved ACO concerning the 8 zones on the target railway line (JR Kakogawa line). By comparing the improved ACO with Dijkstra’s algorithm, its relevance was verified and areas needing further improvements were revealed. 展开更多
关键词 Local Railway Line Railway Replacement Bus Route search method Ant Colony Optimization (ACO) Dijkstra’s Algorithm Geographic Information Systems (GIS)
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基于Elasticsearch的挂号系统设计与实现
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作者 曹勐琪 于泓涛 梁振 《中国医学装备》 2024年第2期109-113,共5页
目的:设计并实现基于Elasticsearch的挂号系统,解决传统挂号系统预约挂号方式单一和搜索挂号平台信息片面等问题,以满足患者日益增长的多元化和智能化就诊需求。方法:采用浏览器与服务器(B/S)架构实现挂号系统设计,前端使用有机对象描... 目的:设计并实现基于Elasticsearch的挂号系统,解决传统挂号系统预约挂号方式单一和搜索挂号平台信息片面等问题,以满足患者日益增长的多元化和智能化就诊需求。方法:采用浏览器与服务器(B/S)架构实现挂号系统设计,前端使用有机对象描述语言(NOODL)渲染界面,并通过Typescript实现函数方法和接口数据交互,Elasticsearch搜索引擎实现高效的搜索功能。后端通过基于边的云对象存储(ECOS)系统处理数据请求,并将业务数据存储在MySQL数据库中。系统包括应用层、服务层和存储层3层架构,可实现登录注册、搜索预约、链接预约、扫码预约、医生设置预约信息等功能。结果:基于Elasticsearch的挂号系统可实现线上搜索预约、医院专属链接预约、扫码预约等多种预约挂号方式,适用于Web和移动设备等多个平台。截止2023年6月,系统拥有医生219人,服务19903例患者,完成预约62737次,为患者就医节省大量时间,提高了医院运转效率。结论:基于Elasticsearch的挂号系统能够满足患者的多元化和智能化就诊需求,为患者提供全面、准确及智能的预约诊疗服务,有效提高诊疗效率。 展开更多
关键词 Elasticsearch搜索引擎 有机对象描述语言(NOODL) 搜索预约 多元化预约方式 综合性挂号平台
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An Adaptive Spectral Conjugate Gradient Method with Restart Strategy
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作者 Zhou Jincheng Jiang Meixuan +2 位作者 Zhong Zining Wu Yanqiang Shao Hu 《数学理论与应用》 2024年第3期106-118,共13页
As a generalization of the two-term conjugate gradient method(CGM),the spectral CGM is one of the effective methods for solving unconstrained optimization.In this paper,we enhance the JJSL conjugate parameter,initiall... As a generalization of the two-term conjugate gradient method(CGM),the spectral CGM is one of the effective methods for solving unconstrained optimization.In this paper,we enhance the JJSL conjugate parameter,initially proposed by Jiang et al.(Computational and Applied Mathematics,2021,40:174),through the utilization of a convex combination technique.And this improvement allows for an adaptive search direction by integrating a newly constructed spectral gradient-type restart strategy.Then,we develop a new spectral CGM by employing an inexact line search to determine the step size.With the application of the weak Wolfe line search,we establish the sufficient descent property of the proposed search direction.Moreover,under general assumptions,including the employment of the strong Wolfe line search for step size calculation,we demonstrate the global convergence of our new algorithm.Finally,the given unconstrained optimization test results show that the new algorithm is effective. 展开更多
关键词 Unconstrained optimization Spectral conjugate gradient method Restart strategy Inexact line search Global convergence
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水文地质参数反演的Hooke-Jeeves粒子群混合算法 被引量:14
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作者 江思珉 朱国荣 +1 位作者 施小清 周念清 《水科学进展》 EI CAS CSCD 北大核心 2010年第5期606-612,共7页
水文地质参数寻优结果的好坏会直接影响到地下水数值模拟的精度,而参数寻优结果很大程度上取决于寻优方法的选择。粒子群算法是一种基于群智能的随机全局寻优方法,算法的缺陷是后期搜索效率低劣。基于随机寻优算法的混合策略,引入有效... 水文地质参数寻优结果的好坏会直接影响到地下水数值模拟的精度,而参数寻优结果很大程度上取决于寻优方法的选择。粒子群算法是一种基于群智能的随机全局寻优方法,算法的缺陷是后期搜索效率低劣。基于随机寻优算法的混合策略,引入有效的约束处理手段和粒子群算法惯性因子的动态非线性调整技术,有机融合粒子群算法与Hooke-Jeeves方法,提出一种适用于水文地质参数反演的HJPSO混合算法。应用研究表明,HJPSO混合算法在参数反演计算中求解精度高、收敛速度快、寻优性能强,是一种值得推广的水文地质参数识别方法。 展开更多
关键词 水文地质参数 粒子群算法 Hooke—Jeeves算法 参数反演 优化技术
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地下水污染源反演的Hooke-Jeeves吸引扩散粒子群混合算法 被引量:9
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作者 江思珉 王佩 +1 位作者 施小清 郑茂辉 《吉林大学学报(地球科学版)》 EI CAS CSCD 北大核心 2012年第6期1866-1872,共7页
根据污染物质量浓度监测数据进行地下水污染源反演是一类典型的地下水逆问题,该问题可转化为决策变量为污染源位置和强度的最优化问题进行求解。基于Hooke-Jeeves粒子群混合算法,引入吸引扩散粒子群(ARPSO)算法的粒子群发散算子,保证混... 根据污染物质量浓度监测数据进行地下水污染源反演是一类典型的地下水逆问题,该问题可转化为决策变量为污染源位置和强度的最优化问题进行求解。基于Hooke-Jeeves粒子群混合算法,引入吸引扩散粒子群(ARPSO)算法的粒子群发散算子,保证混合算法的种群多样性,并提出HJ-ARPSO混合算法,再结合地下水污染物迁移模型MT3DMS反演地下水污染源的位置和强度信息。在已知污染源位置和未知污染源位置两种情形下,分别利用HJ-ARPSO算法、HJ-PSO算法和GA算法进行地下水污染源反演。在两种情形下,HJ-ARPSO算法均具有较高的寻优成功率(分别对应为100%和90%);与之相比,未引入粒子群发散算子的HJ-PSO算法在未知污染源位置情形下其寻优成功率迅速降为60%;GA算法寻优效率则最低。算例结果表明,HJ-ARPSO算法是一种有效的地下水污染源反演优化算法。 展开更多
关键词 地下水 污染源反演 粒子群算法 hooke-jeeves算法 逆问题
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Hooke-Jeeves方法在简单约束优化中的推广 被引量:4
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作者 简金宝 罗雁 徐庆娟 《广西科学》 CAS 2005年第2期81-84,共4页
分别将无约束优化的线搜索和离散步Hooke-Jeeves算法推广到带广义界的简单约束优化,产生2个新算法,得到可行区间的计算公式.在适当条件下,证明线搜索的Hooke-Jeeves算法推广后仍具有全局收敛性,算法有效数值试验表明2个算法均是有效的.
关键词 简单约束 最优化 Hooke—Jeeves方法 线搜索 离散步
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GLOBAL CONVERGENCE RESULTS OF A THREE TERM MEMORY GRADIENT METHOD WITH A NON-MONOTONE LINE SEARCH TECHNIQUE 被引量:12
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作者 孙清滢 《Acta Mathematica Scientia》 SCIE CSCD 2005年第1期170-178,共9页
In this paper, a new class of three term memory gradient method with non-monotone line search technique for unconstrained optimization is presented. Global convergence properties of the new methods are discussed. Comb... In this paper, a new class of three term memory gradient method with non-monotone line search technique for unconstrained optimization is presented. Global convergence properties of the new methods are discussed. Combining the quasi-Newton method with the new method, the former is modified to have global convergence property. Numerical results show that the new algorithm is efficient. 展开更多
关键词 Non-linear programming three term memory gradient method convergence non-monotone line search technique numerical experiment
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Study on boundary search method for DFM mesh generation 被引量:1
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作者 Li Ri Li Fei +1 位作者 Zhang Jianqiang Shen Fatian 《China Foundry》 SCIE CAS 2012年第3期231-233,共3页
The boundary mesh of the casting model was determined by direct calculation on the triangular facets extracted from the STL file of the 3D model. Then the inner and outer grids of the model were identified by the algo... The boundary mesh of the casting model was determined by direct calculation on the triangular facets extracted from the STL file of the 3D model. Then the inner and outer grids of the model were identified by the algorithm in which we named Inner Seed Grid Method. Finally, a program to automatically generate a 3D FDM mesh was compiled. In the paper, a method named Triangle Contraction Search Method (TCSM) was put forward to ensure not losing the boundary grids; while an algorithm to search inner seed grids to identify inner/outer grids of the casting model was also brought forward. Our algorithm was simple, clear and easy to construct program. Three examples for the casting mesh generation testified the validity of the program. 展开更多
关键词 DFM mesh generation boundary search method triangle plane contraction search
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A New Genetic Algorithm Based on Niche Technique and Local Search Method 被引量:1
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作者 Jinwu Xu, Jiwen Liu Mechanical Engineering School, University of Science and Technology Beijing, Beijing 100083, China 《Journal of University of Science and Technology Beijing》 CSCD 2001年第1期63-68,共6页
The genetic algorithm has been widely used in many fields as an easy robust global search and optimization method. In this paper, a new generic algorithm based on niche technique and local search method is presented u... The genetic algorithm has been widely used in many fields as an easy robust global search and optimization method. In this paper, a new generic algorithm based on niche technique and local search method is presented under the consideration of inadequacies of the simple genetic algorithm. In order to prove the adaptability and validity of the improved genetic algorithm, optimization problems of multimodal functions with equal peaks, unequal peaks and complicated peak distribution are discussed. The simulation results show that compared to other niching methods, this improved genetic algorithm has obvious potential on many respects, such as convergence speed, solution accuracy, ability of global optimization, etc. 展开更多
关键词 genetic algorithm (GA) niche technique local search method
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Dual threshold search method for asperity boundary determination based on geodetic and seismic catalog data 被引量:1
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作者 Xiaohang Wang Zhongzheng Zhou +2 位作者 Caijun Xu Yangmao Wen Hu Liu 《Geodesy and Geodynamics》 CSCD 2022年第4期301-310,共10页
As an important model for explaining the seismic rupture mode,the asperity model plays an important role in studying the stress accumulation of faults and the location of earthquake initiation.Taking Qilian-Haiyuan fa... As an important model for explaining the seismic rupture mode,the asperity model plays an important role in studying the stress accumulation of faults and the location of earthquake initiation.Taking Qilian-Haiyuan fault as an example,this paper combines geodetic method and b-value method to propose a multi-source observation data fusion detection method that accurately determines the asperity boundary named dual threshold search method.The method is based on the criterion that the b-value asperity boundary should be most consistent with the slip deficit rate asperity boundary.Then the optimal threshold combination of slip deficit rate and b-value is obtained through threshold search,which can be used to determine the boundary of the asperity.Based on this method,the study finds that there are four potential asperities on the Qilian-Haiyuan fault:two asperities(A1 and A2)are on the Tuolaishan segment and the other two asperities(B and C)are on Lenglongling segment and Jinqianghe segment,respectively.Among them,the lengths of asperities A1 and A2 on Tuolaishan segment are 17.0 km and 64.8 km,respectively.And the lower boundaries are 5.5 km and 15.5 km,respectively;The length of asperity B on Lenglongling segment is 70.7 km,and the lower boundary is 10.2 km.The length of asperity C on Jinqianghe segment is 42.3 km,and the lower boundary is 8.3 km. 展开更多
关键词 GPS Earthquake catalog Dual threshold search method ASPERITIES Haiyuan fault
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A Hybrid Unit Commitment Approach Incorporating Modified Priority List with Charged System Search Methods 被引量:1
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作者 Yuan-Kang Wu Chih-Cheng Huang +1 位作者 Chun-Liang Lin Shih-Ming Chang 《Smart Grid and Renewable Energy》 2017年第6期178-194,共17页
This paper presents a new hybrid approach that combines Modified Priority List (MPL) with Charged System Search (CSS), termed MPL-CSS, to solve one of the most crucial power system’s operational optimization problems... This paper presents a new hybrid approach that combines Modified Priority List (MPL) with Charged System Search (CSS), termed MPL-CSS, to solve one of the most crucial power system’s operational optimization problems, known as unit commitment (UC) scheduling. The UC scheduling problem is a mixed-integer nonlinear problem, highly-dimensional and extremely constrained. Existing meta-heuristic UC solution methods have the problems of stopping at a local optimum and slow convergence when applied to large-scale, heavily-constrained UC applications. In the first step of the proposed method, initial hourly optimum solutions of UC are obtained by Modified Priority List (MPL);however, the obtained UC solution may still be possible to be further improved. Therefore, in the second step, the CSS is utilized to achieve higher quality solutions. The UC is formulated as mixed integer linear programming to ensure the tractability of the results. The proposed method is successfully applied to a popular test system up to 100 units generators for both 24-hr and 168-hr system. Computational results show that both solution cost and execution time are superior to those of published methods. 展开更多
关键词 A HYBRID Unit COMMITMENT APPROACH Incorporating MODIFIED Priority List with CHARGED SYSTEM search methods
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An Efficient Pattern Search Method 被引量:1
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作者 Xiaoli Zhang Qinghua Zhou Yue Wang 《Journal of Applied Mathematics and Physics》 2013年第4期68-72,共5页
Pattern search algorithms is one of most frequently used methods which were designed to solve the derivative-free optimization problems. Such methods get growing need with the development of science, engineering, econ... Pattern search algorithms is one of most frequently used methods which were designed to solve the derivative-free optimization problems. Such methods get growing need with the development of science, engineering, economy and so on. Inspired by the idea of Hooke and Jeeves, we introduced an integer m in the algorithm which controls the number of steps of iteration update. We mean along the descent direction to allow the algorithm to?go ahead m steps at most to explore whether we can get better solution further. The experiment proved the strategy’s efficiency. 展开更多
关键词 UNCONSTRAINED OPTIMIZATION DERIVATIVE-FREE OPTIMIZATION Pattern search methods POSITIVE BASES
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Development of hybrid optimization algorithm for structures furnished with seismic damper devices using the particle swarm optimization method and gravitational search algorithm 被引量:1
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作者 Najad Ayyash Farzad Hejazi 《Earthquake Engineering and Engineering Vibration》 SCIE EI CSCD 2022年第2期455-474,共20页
Previous studies about optimizing earthquake structural energy dissipation systems indicated that most existing techniques employ merely one or a few parameters as design variables in the optimization process,and ther... Previous studies about optimizing earthquake structural energy dissipation systems indicated that most existing techniques employ merely one or a few parameters as design variables in the optimization process,and thereby are only applicable only to simple,single,or multiple degree-of-freedom structures.The current approaches to optimization procedures take a specific damper with its properties and observe the effect of applying time history data to the building;however,there are many different dampers and isolators that can be used.Furthermore,there is a lack of studies regarding the optimum location for various viscous and wall dampers.The main aim of this study is hybridization of the particle swarm optimization(PSO) and gravitational search algorithm(GSA) to optimize the performance of earthquake energy dissipation systems(i.e.,damper devices) simultaneously with optimizing the characteristics of the structure.Four types of structural dampers device are considered in this study:(ⅰ) variable stiffness bracing(VSB) system,(ⅱ) rubber wall damper(RWD),(ⅲ) nonlinear conical spring bracing(NCSB) device,(iv) and multi-action stiffener(MAS) device.Since many parameters may affect the design of seismic resistant structures,this study proposes a hybrid of PSO and GSA to develop a hybrid,multi-objective optimization method to resolve the aforementioned problems.The characteristics of the above-mentioned damper devices as well as the section size for structural beams and columns are considered as variables for development of the PSO-GSA optimization algorithm to minimize structural seismic response in terms of nodal displacement(in three directions) as well as plastic hinge formation in structural members simultaneously with the weight of the structure.After that,the optimization algorithm is implemented to identify the best position of the damper device in the structural frame to have the maximum effect and minimize the seismic structure response.To examine the performance of the proposed PSO-GSA optimization method,it has been applied to a three-story reinforced structure equipped with a seismic damper device.The results revealed that the method successfully optimized the earthquake energy dissipation systems and reduced the effects of earthquakes on structures,which significantly increase the building’s stability and safety during seismic excitation.The analysis results showed a reduction in the seismic response of the structure regarding the formation of plastic hinges in structural members as well as the displacement of each story to approximately 99.63%,60.5%,79.13% and 57.42% for the VSB device,RWD,NCSB device,and MAS device,respectively.This shows that using the PSO-GSA optimization algorithm and optimized damper devices in the structure resulted in no structural damage due to earthquake vibration. 展开更多
关键词 hybrid optimization algorithm STRUCTURES EARTHQUAKE seismic damper devices particle swarm optimization method gravitational search algorithm
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Estimation of mass transfer coefficient in ozone absorption by linear least square fitting and Simplex search methods 被引量:1
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作者 海景 张刚 程江 《Journal of Central South University》 SCIE EI CAS 2012年第12期3396-3399,共4页
For physical ozone absorption without reaction,two parametric estimation methods,i.e.the common linear least square fitting and non-linear Simplex search methods,were applied,respectively,to determine the ozone mass t... For physical ozone absorption without reaction,two parametric estimation methods,i.e.the common linear least square fitting and non-linear Simplex search methods,were applied,respectively,to determine the ozone mass transfer coefficient during absorption and both methods give almost the same mass transfer coefficient.While for chemical absorption with ozone decomposition reaction,the common linear least square fitting method is not applicable for the evaluation of ozone mass transfer coefficient due to the difficulty of model linearization for describing ozone concentration dissolved in water.The nonlinear Simplex method obtains the mass transfer coefficient by minimizing the sum of the differences between the simulated and experimental ozone concentration during the whole absorption process,without the limitation of linear relationship between the dissolved ozone concentration and absorption time during the initial stage of absorption.Comparison of the ozone concentration profiles between the simulation and experimental data demonstrates that Simplex method may determine ozone mass transfer coefficient during absorption in an accurate and high efficiency way with wide applicability. 展开更多
关键词 linear least square fitting Simplex search method ozone absorption mass transfer coefficient
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THE ACCELERATED SEARCH-EXTENSION METHOD FOR COMPUTING MULTIPLE SOLUTIONS OF SEMILINEAR PDEs 被引量:2
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作者 刘跃武 谢资清 陈传淼 《Acta Mathematica Scientia》 SCIE CSCD 2009年第4期803-816,共14页
In this paper, we propose an accelerated search-extension method (ASEM) based on the interpolated coefficient finite element method, the search-extension method (SEM) and the two-grid method to obtain the multiple... In this paper, we propose an accelerated search-extension method (ASEM) based on the interpolated coefficient finite element method, the search-extension method (SEM) and the two-grid method to obtain the multiple solutions for semilinear elliptic equations. This strategy is not only successfully implemented to obtain multiple solutions for a class of semilinear elliptic boundary value problems, but also reduces the expensive computation greatly. The numerical results in I-D and 2-D cases will show the efficiency of our approach. 展开更多
关键词 semilinear PDEs multiple solutions accelerated search-extension method (ASEM) two-grid method
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ON THE GLOBAL CONVERGENCE OF CONJUGATE GRADIENT METHODS WITH INEXACT LINESEARCH
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作者 刘光辉 韩继业 《Numerical Mathematics A Journal of Chinese Universities(English Series)》 SCIE 1995年第2期147-153,共7页
In this paper we consider the global convergence of any conjugate gradient method of the form d1=-g1,dk+1=-gk+1+βkdk(k≥1)with any βk satisfying sume conditions,and with the strong wolfe line search conditions.Under... In this paper we consider the global convergence of any conjugate gradient method of the form d1=-g1,dk+1=-gk+1+βkdk(k≥1)with any βk satisfying sume conditions,and with the strong wolfe line search conditions.Under the convex assumption on the objective function,we preve the descenf property and the global convergence of this method. 展开更多
关键词 CONJUGATE GRADIENT method STRONG Wolfe line search global convergence.
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PID Parameters for Tuning and Optimization of a Turbine EngineBased on the Simplex Search Method 被引量:1
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作者 ZHANG Hong CAI Yuan-hu CHEN Yu-chun 《International Journal of Plant Engineering and Management》 2009年第4期250-254,共5页
A PID parameters tuning and optimization method for a turbine engine based on the simplex search method was proposed. Taking time delay of combustion and actuator into account, a simulation model of a PID control syst... A PID parameters tuning and optimization method for a turbine engine based on the simplex search method was proposed. Taking time delay of combustion and actuator into account, a simulation model of a PID control system for a turbine engine was developed. A performance index based on the integral of absolute error (IAE) was given as an objective function of optimization. In order to avoid the sensitivity that resulted from the initial values of the simplex search method, the traditional Ziegler-Nichols method was used to tune PID parameters to obtain the initial values at first, then the simplex search method was applied to optimize PID parameters for the turbine engine. Simulation results indicate that the simplex search method is a reasonable and effective method for PID controller parameters tuning and optimization. 展开更多
关键词 turbine engine PID (proportion integral and differential) control simplex search method tuning OPTIMIZATION
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Complementary method to locate atomic coordinates by combined searching method of structure-sensitive indexes based on bond valence method
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作者 宋振 刘小浪 +2 位作者 何丽珠 夏志国 刘泉林 《Chinese Physics B》 SCIE EI CAS CSCD 2015年第10期344-348,共5页
Bond valence method illustrates the relation between valence and length of a particular bond type. This theory has been used to predict structure information, but the effect is very limited. In this paper, two indexes... Bond valence method illustrates the relation between valence and length of a particular bond type. This theory has been used to predict structure information, but the effect is very limited. In this paper, two indexes, i.e., global instability index(GII) and bond strain index(BSI), are adopted as a judgment of a search-match program for prediction. The results show that with GII and BSI combined as judgment, the predicted atom positions are very close to real ones. The mechanism and validity of this searching program are also discussed. The GII & BSI distribution contour map reveals that the predicted function is a reflection of exponential feature of bond valence formula. This combined searching method may be integrated with other structure-determination method, and may be helpful in refining and testifying light atom positions. 展开更多
关键词 bond valence method atomic coordinate prediction combined searching
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