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An Efficient Algorithm for Self-consistent Field Theory Calculations of Complex Self-assembled Structures of Block Copolymer Melts
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作者 Jun-Qing Song Yi-Xin Liu Hong-Dong Zhang 《Chinese Journal of Polymer Science》 SCIE CAS CSCD 2018年第4期488-496,共9页
Self-consistent field theory(SCFT), as a state-of-the-art technique for studying the self-assembly of block copolymers, is attracting continuous efforts to improve its accuracy and efficiency. Here we present a four... Self-consistent field theory(SCFT), as a state-of-the-art technique for studying the self-assembly of block copolymers, is attracting continuous efforts to improve its accuracy and efficiency. Here we present a fourth-order exponential time differencing Runge-Kutta algorithm(ETDRK4) to solve the modified diffusion equation(MDE) which is the most time-consuming part of a SCFT calculation. By making a careful comparison with currently most efficient and popular algorithms, we demonstrate that the ETDRK4 algorithm significantly reduces the number of chain contour steps in solving the MDE, resulting in a boost of the overall computation efficiency, while it shares the same spatial accuracy with other algorithms. In addition, to demonstrate the power of our ETDRK4 algorithm, we apply it to compute the phase boundaries of the bicontinuous gyroid phase in the strong segregation regime and to verify the existence of the triple point of the O70 phase, the lamellar phase and the cylindrical phase. 展开更多
关键词 Block copolymer self-consistent field theory algorithm Pseudo-spectral Phase structure
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An Eulerian-Lagrangian parallel algorithm for simulation of particle-laden turbulent flows 被引量:1
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作者 Harshal P.Mahamure Deekshith I.Poojary +1 位作者 Vagesh D.Narasimhamurthy Lihao Zhao 《Acta Mechanica Sinica》 2026年第1期15-34,共20页
This paper presents an Eulerian-Lagrangian algorithm for direct numerical simulation(DNS)of particle-laden flows.The algorithm is applicable to perform simulations of dilute suspensions of small inertial particles in ... This paper presents an Eulerian-Lagrangian algorithm for direct numerical simulation(DNS)of particle-laden flows.The algorithm is applicable to perform simulations of dilute suspensions of small inertial particles in turbulent carrier flow.The Eulerian framework numerically resolves turbulent carrier flow using a parallelized,finite-volume DNS solver on a staggered Cartesian grid.Particles are tracked using a point-particle method utilizing a Lagrangian particle tracking(LPT)algorithm.The proposed Eulerian-Lagrangian algorithm is validated using an inertial particle-laden turbulent channel flow for different Stokes number cases.The particle concentration profiles and higher-order statistics of the carrier and dispersed phases agree well with the benchmark results.We investigated the effect of fluid velocity interpolation and numerical integration schemes of particle tracking algorithms on particle dispersion statistics.The suitability of fluid velocity interpolation schemes for predicting the particle dispersion statistics is discussed in the framework of the particle tracking algorithm coupled to the finite-volume solver.In addition,we present parallelization strategies implemented in the algorithm and evaluate their parallel performance. 展开更多
关键词 DNS Eulerian-Lagrangian Particle tracking algorithm Point-particle Parallel software
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Accelerating Hartree-Fock Self-consistent Field Calculation on C86/DCU Heterogenous Computing Platform
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作者 Ji Qi Huimin Zhang +1 位作者 Dezun Shan Minghui Yang 《Chinese Journal of Chemical Physics》 2025年第1期81-94,I0056,共15页
In this study,we investigate the ef-ficacy of a hybrid parallel algo-rithm aiming at enhancing the speed of evaluation of two-electron repulsion integrals(ERI)and Fock matrix generation on the Hygon C86/DCU(deep compu... In this study,we investigate the ef-ficacy of a hybrid parallel algo-rithm aiming at enhancing the speed of evaluation of two-electron repulsion integrals(ERI)and Fock matrix generation on the Hygon C86/DCU(deep computing unit)heterogeneous computing platform.Multiple hybrid parallel schemes are assessed using a range of model systems,including those with up to 1200 atoms and 10000 basis func-tions.The findings of our research reveal that,during Hartree-Fock(HF)calculations,a single DCU ex-hibits 33.6 speedups over 32 C86 CPU cores.Compared with the efficiency of Wuhan Electronic Structure Package on Intel X86 and NVIDIA A100 computing platform,the Hygon platform exhibits good cost-effective-ness,showing great potential in quantum chemistry calculation and other high-performance scientific computations. 展开更多
关键词 Quantum chemistry self-consistent field HARTREE-FOCK Electron repulsion inte-grals Heterogenous parallel computing C86/deep computing unit
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PID Steering Control Method of Agricultural Robot Based on Fusion of Particle Swarm Optimization and Genetic Algorithm
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作者 ZHAO Longlian ZHANG Jiachuang +2 位作者 LI Mei DONG Zhicheng LI Junhui 《农业机械学报》 北大核心 2026年第1期358-367,共10页
Aiming to solve the steering instability and hysteresis of agricultural robots in the process of movement,a fusion PID control method of particle swarm optimization(PSO)and genetic algorithm(GA)was proposed.The fusion... Aiming to solve the steering instability and hysteresis of agricultural robots in the process of movement,a fusion PID control method of particle swarm optimization(PSO)and genetic algorithm(GA)was proposed.The fusion algorithm took advantage of the fast optimization ability of PSO to optimize the population screening link of GA.The Simulink simulation results showed that the convergence of the fitness function of the fusion algorithm was accelerated,the system response adjustment time was reduced,and the overshoot was almost zero.Then the algorithm was applied to the steering test of agricultural robot in various scenes.After modeling the steering system of agricultural robot,the steering test results in the unloaded suspended state showed that the PID control based on fusion algorithm reduced the rise time,response adjustment time and overshoot of the system,and improved the response speed and stability of the system,compared with the artificial trial and error PID control and the PID control based on GA.The actual road steering test results showed that the PID control response rise time based on the fusion algorithm was the shortest,about 4.43 s.When the target pulse number was set to 100,the actual mean value in the steady-state regulation stage was about 102.9,which was the closest to the target value among the three control methods,and the overshoot was reduced at the same time.The steering test results under various scene states showed that the PID control based on the proposed fusion algorithm had good anti-interference ability,it can adapt to the changes of environment and load and improve the performance of the control system.It was effective in the steering control of agricultural robot.This method can provide a reference for the precise steering control of other robots. 展开更多
关键词 agricultural robot steering PID control particle swarm optimization algorithm genetic algorithm
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Optimization of Truss Structures Using Nature-Inspired Algorithms with Frequency and Stress Constraints
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作者 Sanjog Chhetri Sapkota Liborio Cavaleri +3 位作者 Ajaya Khatri Siddhi Pandey Satish Paudel Panagiotis G.Asteris 《Computer Modeling in Engineering & Sciences》 2026年第1期436-464,共29页
Optimization is the key to obtaining efficient utilization of resources in structural design.Due to the complex nature of truss systems,this study presents a method based on metaheuristic modelling that minimises stru... Optimization is the key to obtaining efficient utilization of resources in structural design.Due to the complex nature of truss systems,this study presents a method based on metaheuristic modelling that minimises structural weight under stress and frequency constraints.Two new algorithms,the Red Kite Optimization Algorithm(ROA)and Secretary Bird Optimization Algorithm(SBOA),are utilized on five benchmark trusses with 10,18,37,72,and 200-bar trusses.Both algorithms are evaluated against benchmarks in the literature.The results indicate that SBOA always reaches a lighter optimal.Designs with reducing structural weight ranging from 0.02%to 0.15%compared to ROA,and up to 6%–8%as compared to conventional algorithms.In addition,SBOA can achieve 15%–20%faster convergence speed and 10%–18%reduction in computational time with a smaller standard deviation over independent runs,which demonstrates its robustness and reliability.It is indicated that the adaptive exploration mechanism of SBOA,especially its Levy flight–based search strategy,can obviously improve optimization performance for low-and high-dimensional trusses.The research has implications in the context of promoting bio-inspired optimization techniques by demonstrating the viability of SBOA,a reliable model for large-scale structural design that provides significant enhancements in performance and convergence behavior. 展开更多
关键词 OPTIMIZATION truss structures nature-inspired algorithms meta-heuristic algorithms red kite opti-mization algorithm secretary bird optimization algorithm
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Flood predictions from metrics to classes by multiple machine learning algorithms coupling with clustering-deduced membership degree
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作者 ZHAI Xiaoyan ZHANG Yongyong +5 位作者 XIA Jun ZHANG Yongqiang TANG Qiuhong SHAO Quanxi CHEN Junxu ZHANG Fan 《Journal of Geographical Sciences》 2026年第1期149-176,共28页
Accurate prediction of flood events is important for flood control and risk management.Machine learning techniques contributed greatly to advances in flood predictions,and existing studies mainly focused on predicting... Accurate prediction of flood events is important for flood control and risk management.Machine learning techniques contributed greatly to advances in flood predictions,and existing studies mainly focused on predicting flood resource variables using single or hybrid machine learning techniques.However,class-based flood predictions have rarely been investigated,which can aid in quickly diagnosing comprehensive flood characteristics and proposing targeted management strategies.This study proposed a prediction approach of flood regime metrics and event classes coupling machine learning algorithms with clustering-deduced membership degrees.Five algorithms were adopted for this exploration.Results showed that the class membership degrees accurately determined event classes with class hit rates up to 100%,compared with the four classes clustered from nine regime metrics.The nonlinear algorithms(Multiple Linear Regression,Random Forest,and least squares-Support Vector Machine)outperformed the linear techniques(Multiple Linear Regression and Stepwise Regression)in predicting flood regime metrics.The proposed approach well predicted flood event classes with average class hit rates of 66.0%-85.4%and 47.2%-76.0%in calibration and validation periods,respectively,particularly for the slow and late flood events.The predictive capability of the proposed prediction approach for flood regime metrics and classes was considerably stronger than that of hydrological modeling approach. 展开更多
关键词 flood regime metrics class prediction machine learning algorithms hydrological model
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GSLDWOA: A Feature Selection Algorithm for Intrusion Detection Systems in IIoT
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作者 Wanwei Huang Huicong Yu +3 位作者 Jiawei Ren Kun Wang Yanbu Guo Lifeng Jin 《Computers, Materials & Continua》 2026年第1期2006-2029,共24页
Existing feature selection methods for intrusion detection systems in the Industrial Internet of Things often suffer from local optimality and high computational complexity.These challenges hinder traditional IDS from... Existing feature selection methods for intrusion detection systems in the Industrial Internet of Things often suffer from local optimality and high computational complexity.These challenges hinder traditional IDS from effectively extracting features while maintaining detection accuracy.This paper proposes an industrial Internet ofThings intrusion detection feature selection algorithm based on an improved whale optimization algorithm(GSLDWOA).The aim is to address the problems that feature selection algorithms under high-dimensional data are prone to,such as local optimality,long detection time,and reduced accuracy.First,the initial population’s diversity is increased using the Gaussian Mutation mechanism.Then,Non-linear Shrinking Factor balances global exploration and local development,avoiding premature convergence.Lastly,Variable-step Levy Flight operator and Dynamic Differential Evolution strategy are introduced to improve the algorithm’s search efficiency and convergence accuracy in highdimensional feature space.Experiments on the NSL-KDD and WUSTL-IIoT-2021 datasets demonstrate that the feature subset selected by GSLDWOA significantly improves detection performance.Compared to the traditional WOA algorithm,the detection rate and F1-score increased by 3.68%and 4.12%.On the WUSTL-IIoT-2021 dataset,accuracy,recall,and F1-score all exceed 99.9%. 展开更多
关键词 Industrial Internet of Things intrusion detection system feature selection whale optimization algorithm Gaussian mutation
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Algorithmically Enhanced Data-Driven Prediction of Shear Strength for Concrete-Filled Steel Tubes
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作者 Shengkang Zhang Yong Jin +5 位作者 Soon Poh Yap Haoyun Fan Shiyuan Li Ahmed El-Shafie Zainah Ibrahim Amr El-Dieb 《Computer Modeling in Engineering & Sciences》 2026年第1期374-398,共25页
Concrete-filled steel tubes(CFST)are widely utilized in civil engineering due to their superior load-bearing capacity,ductility,and seismic resistance.However,existing design codes,such as AISC and Eurocode 4,tend to ... Concrete-filled steel tubes(CFST)are widely utilized in civil engineering due to their superior load-bearing capacity,ductility,and seismic resistance.However,existing design codes,such as AISC and Eurocode 4,tend to be excessively conservative as they fail to account for the composite action between the steel tube and the concrete core.To address this limitation,this study proposes a hybrid model that integrates XGBoost with the Pied Kingfisher Optimizer(PKO),a nature-inspired algorithm,to enhance the accuracy of shear strength prediction for CFST columns.Additionally,quantile regression is employed to construct prediction intervals for the ultimate shear force,while the Asymmetric Squared Error Loss(ASEL)function is incorporated to mitigate overestimation errors.The computational results demonstrate that the PKO-XGBoost model delivers superior predictive accuracy,achieving a Mean Absolute Percentage Error(MAPE)of 4.431%and R2 of 0.9925 on the test set.Furthermore,the ASEL-PKO-XGBoost model substantially reduces overestimation errors to 28.26%,with negligible impact on predictive performance.Additionally,based on the Genetic Algorithm(GA)and existing equation models,a strength equation model is developed,achieving markedly higher accuracy than existing models(R^(2)=0.934).Lastly,web-based Graphical User Interfaces(GUIs)were developed to enable real-time prediction. 展开更多
关键词 Asymmetric squared error loss genetic algorithm machine learning pied kingfisher optimizer quantile regression
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MCPSFOA:Multi-Strategy Enhanced Crested Porcupine-Starfish Optimization Algorithm for Global Optimization and Engineering Design
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作者 Hao Chen Tong Xu +2 位作者 Yutian Huang Dabo Xin Changting Zhong 《Computer Modeling in Engineering & Sciences》 2026年第1期494-545,共52页
Optimization problems are prevalent in various fields of science and engineering,with several real-world applications characterized by high dimensionality and complex search landscapes.Starfish optimization algorithm(... Optimization problems are prevalent in various fields of science and engineering,with several real-world applications characterized by high dimensionality and complex search landscapes.Starfish optimization algorithm(SFOA)is a recently optimizer inspired by swarm intelligence,which is effective for numerical optimization,but it may encounter premature and local convergence for complex optimization problems.To address these challenges,this paper proposes the multi-strategy enhanced crested porcupine-starfish optimization algorithm(MCPSFOA).The core innovation of MCPSFOA lies in employing a hybrid strategy to improve SFOA,which integrates the exploratory mechanisms of SFOA with the diverse search capacity of the Crested Porcupine Optimizer(CPO).This synergy enhances MCPSFOA’s ability to navigate complex and multimodal search spaces.To further prevent premature convergence,MCPSFOA incorporates Lévy flight,leveraging its characteristic long and short jump patterns to enable large-scale exploration and escape from local optima.Subsequently,Gaussian mutation is applied for precise solution tuning,introducing controlled perturbations that enhance accuracy and mitigate the risk of insufficient exploitation.Notably,the population diversity enhancement mechanism periodically identifies and resets stagnant individuals,thereby consistently revitalizing population variety throughout the optimization process.MCPSFOA is rigorously evaluated on 24 classical benchmark functions(including high-dimensional cases),the CEC2017 suite,and the CEC2022 suite.MCPSFOA achieves superior overall performance with Friedman mean ranks of 2.208,2.310 and 2.417 on these benchmark functions,outperforming 11 state-of-the-art algorithms.Furthermore,the practical applicability of MCPSFOA is confirmed through its successful application to five engineering optimization cases,where it also yields excellent results.In conclusion,MCPSFOA is not only a highly effective and reliable optimizer for benchmark functions,but also a practical tool for solving real-world optimization problems. 展开更多
关键词 Global optimization starfish optimization algorithm crested porcupine optimizer METAHEURISTIC Gaussian mutation population diversity enhancement
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Identification of small impact craters in Chang’e-4 landing areas using a new multi-scale fusion crater detection algorithm
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作者 FangChao Liu HuiWen Liu +7 位作者 Li Zhang Jian Chen DiJun Guo Bo Li ChangQing Liu ZongCheng Ling Ying-Bo Lu JunSheng Yao 《Earth and Planetary Physics》 2026年第1期92-104,共13页
Impact craters are important for understanding the evolution of lunar geologic and surface erosion rates,among other functions.However,the morphological characteristics of these micro impact craters are not obvious an... Impact craters are important for understanding the evolution of lunar geologic and surface erosion rates,among other functions.However,the morphological characteristics of these micro impact craters are not obvious and they are numerous,resulting in low detection accuracy by deep learning models.Therefore,we proposed a new multi-scale fusion crater detection algorithm(MSF-CDA)based on the YOLO11 to improve the accuracy of lunar impact crater detection,especially for small craters with a diameter of<1 km.Using the images taken by the LROC(Lunar Reconnaissance Orbiter Camera)at the Chang’e-4(CE-4)landing area,we constructed three separate datasets for craters with diameters of 0-70 m,70-140 m,and>140 m.We then trained three submodels separately with these three datasets.Additionally,we designed a slicing-amplifying-slicing strategy to enhance the ability to extract features from small craters.To handle redundant predictions,we proposed a new Non-Maximum Suppression with Area Filtering method to fuse the results in overlapping targets within the multi-scale submodels.Finally,our new MSF-CDA method achieved high detection performance,with the Precision,Recall,and F1 score having values of 0.991,0.987,and 0.989,respectively,perfectly addressing the problems induced by the lesser features and sample imbalance of small craters.Our MSF-CDA can provide strong data support for more in-depth study of the geological evolution of the lunar surface and finer geological age estimations.This strategy can also be used to detect other small objects with lesser features and sample imbalance problems.We detected approximately 500,000 impact craters in an area of approximately 214 km2 around the CE-4 landing area.By statistically analyzing the new data,we updated the distribution function of the number and diameter of impact craters.Finally,we identified the most suitable lighting conditions for detecting impact crater targets by analyzing the effect of different lighting conditions on the detection accuracy. 展开更多
关键词 impact craters Chang’e-4 landing area multi-scale automatic detection YOLO11 Fusion algorithm
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Two new integrable couplings of the soliton hierarchies with self-consistent sources 被引量:7
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作者 夏铁成 《Chinese Physics B》 SCIE EI CAS CSCD 2010年第10期49-56,共8页
A kind of integrable coupling of soliton equations hierarchy with self-consistent sources associated with s/(4) has been presented (Yu F J and Li L 2009 Appl. Math. Comput. 207 171; Yu F J 2008 Phys. Lett. A 372 6... A kind of integrable coupling of soliton equations hierarchy with self-consistent sources associated with s/(4) has been presented (Yu F J and Li L 2009 Appl. Math. Comput. 207 171; Yu F J 2008 Phys. Lett. A 372 6613). Based on this method, we construct two integrable couplings of the soliton hierarchy with self-consistent sources by using the loop algebra sl(4). In this paper, we also point out that there are some errors in these references and we have corrected these errors and set up new formula. The method can be generalized to other soliton hierarchy with self-consistent sources. 展开更多
关键词 TC hierarchy generalized Burgers hierarchy self-consistent sources integrable couplings loop algebra
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EXTENSION OF COMBINED SELF-CONSISTENT AND MORI-TANAKA APPROACH TO EVALUATION OF ELASTOPLASTIC PROPERTY OF PARTICULATE COMPOSITES 被引量:5
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作者 Xianghe Peng Ning Hu +1 位作者 Xuesong Long Hengwei Zheng 《Acta Mechanica Solida Sinica》 SCIE EI CSCD 2013年第1期71-82,共12页
The combined self-consistent and Mori-Tanaka approach proposed for the evaluation of the effective elastic property of particulate composites is extended to evMuate the effective elastoplastic property of particulate ... The combined self-consistent and Mori-Tanaka approach proposed for the evaluation of the effective elastic property of particulate composites is extended to evMuate the effective elastoplastic property of particulate composites. Suppose there are sufficient identical particle inclusions with total volume fraction c in a representative volume element (RVE) of a particulate composite, these inclusions are separated into two groups, with volume fractions (1 -A-1)c and c/A over the RVE, respectively. We assume that the first group of inclusions has already been embedded in the original matrix to form a fictitious matrix, and the RVE of the composite consists of the fictitious matrix and the second group of particle inclusions. The property of the fictitious matrix is determined by the conventional self-consistent scheme, while the effective elastoplastic property of the composite is determined by the conventional Mori-Tanaka scheme. Analysis shows that, the conventional Mori-Tanaka scheme and self-consistent scheme can be obtained as the two limit cases of the extended approach as A = 1 and A = c~, respectively. The constitutive behavior of the inclusions in either Group I or Group II is identical, indicating the consistency in the description of the constitutive behavior in the two steps. ~klrthermore, the effective elastoplastic behavior of some typical particulate composites is analyzed, and the satisfactory agreement between the computational and experimental results demonstrates the validity of the extended approach. The introduced A can serve reasonably as a parameter, which is related to the actual property of composites and can be identified by experiments, for a more accurate evaluation of the effective elastoplastic property of particulate composites. 展开更多
关键词 particulate composite elastoplasticity effective property combined self-consistent and Mori-Tanaka approach
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Solving Non-Isospectral mKdV Equation and Sine-Gordon Equation Hierarchies with Self-Consistent Sources via Inverse Scattering Transform 被引量:2
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作者 李琪 张大军 陈登远 《Communications in Theoretical Physics》 SCIE CAS CSCD 2010年第8期219-228,共10页
N-soliton solutions of the hierarchy of non-isospectral mKdV equation with self-consistent sources andthe hierarchy of non-isospectral sine-Gordon equation with self-consistent sources are obtained via the inverse sca... N-soliton solutions of the hierarchy of non-isospectral mKdV equation with self-consistent sources andthe hierarchy of non-isospectral sine-Gordon equation with self-consistent sources are obtained via the inverse scatteringtransform. 展开更多
关键词 the non-isospectral mKdV equation with self-consistent sources the non-isospectral sine-Gordon equation with self-consistent sources the inverse scattering transform exact solutions
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A New Integrable Couplings of Classical-Boussinesq Hierarchy with Self-Consistent Sources 被引量:3
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作者 葛健芽 夏铁成 《Communications in Theoretical Physics》 SCIE CAS CSCD 2010年第7期1-6,共6页
A kind of integrable couplings of soliton equations hierarchy with self-consistent sources associated with sl(4) is presented by Yu. Based on this method, we construct a new integrable couplings of the classical-Bou... A kind of integrable couplings of soliton equations hierarchy with self-consistent sources associated with sl(4) is presented by Yu. Based on this method, we construct a new integrable couplings of the classical-Boussinesq hierarchy with self-consistent sources by using of loop algebra sl(4). In this paper, we also point out that there exist some errors in Yu's paper and have corrected these errors and set up new formula. The method can be generalized other soliton hierarchy with self-consistent sources. 展开更多
关键词 the classical-Boussinesq hierarchy self-consistent sources integrable couplings loop algebra
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Integrable Coupling System of JM Equations Hierarchy with Self-Consistent Sources 被引量:2
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作者 于发军 李丽 《Communications in Theoretical Physics》 SCIE CAS CSCD 2010年第1期6-12,共7页
We propose a systematic method for generalizing the integrable couplings of soliton eqhations hierarchy with self-consistent sources associated with s/(4). The JM equations hierarchy with self-consistent sources is ... We propose a systematic method for generalizing the integrable couplings of soliton eqhations hierarchy with self-consistent sources associated with s/(4). The JM equations hierarchy with self-consistent sources is derived. Furthermore, an integrable couplings of the JM soliton hierarchy with self-consistent sources is presented by using of the loop algebra sl(4). 展开更多
关键词 JM equations hierarchy self-consistent sources integrable couplings
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On Coupled KdV Equations with Self-consistent Sources 被引量:2
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作者 HUANG Ye-Hui WU Hong-Xia +1 位作者 XIE Xi ZENG Yun-Bo 《Communications in Theoretical Physics》 SCIE CAS CSCD 2008年第5期1091-1100,共10页
The coupled Korteweg-de Vries (CKdV) equation with self-consistent sources (CKdVESCS) and its Lax representation are derived. We present a generalized binary Darboux transformation (GBDT) with an arbitrary time-... The coupled Korteweg-de Vries (CKdV) equation with self-consistent sources (CKdVESCS) and its Lax representation are derived. We present a generalized binary Darboux transformation (GBDT) with an arbitrary time- dependent function for the CKdVESCS as well as the formula for the N-times repeated GBDT. This GBDT provides non-auto-Biicklund transformation between two CKdVESCSs with different degrees of sources and enables us to construct more generM solutions with N arbitrary t-dependent functions. We obtain positon, negaton, complexiton, and negaton- positon solutions of the CKdVESCS. 展开更多
关键词 coupled KdV equation with self-consistent sources generalized binary Darboux transformation POSITON NEGATON COMPLEXITON
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Self-consistent assessment of Li^(+)ion cathodes:Theory vs.experiments 被引量:2
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作者 Hongjie Xu Weidong Xiao +2 位作者 Zhuo Wang Junhua Hu Guosheng Shao 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2021年第8期229-241,I0006,共14页
Transition metal oxide cathodes such as layered Li Co O_(2),spinel Li Mn_(2)O_(4)and olivine Li Fe PO4 have been commercialized for several decades and widely used in the rechargeable Li-ion batteries(LIBs).While grea... Transition metal oxide cathodes such as layered Li Co O_(2),spinel Li Mn_(2)O_(4)and olivine Li Fe PO4 have been commercialized for several decades and widely used in the rechargeable Li-ion batteries(LIBs).While great theoretical efforts have been made using the density functional theory(DFT)method,leading to insightful understanding covering materials stability and functional properties,the lack of consistency in choices of functionals and/or convergence criteria makes it somewhat difficult to compare results.It is therefore highly useful to assess these established systems towards self-consistency,thus offering a reliable working basis for theoretical formulation of novel cathodes.Here in this work,we have carried out systematic DFT calculations on the basis of recently established framework covering both thermodynamic stability,functional properties and associated mechanisms.Efforts have been made in selfconsistent selection of exchange-correlation(XC)functionals in terms of dependable accuracy with affordable computational cost,which is essential for high-throughput first-principles calculations.The outcome of the current work on three established cathode systems is in very good agreement with experimental data,and the methodology is to provide a solid basis for designing novel cathode materials without using costing non-local exchange-correlation functionals for structure-energy calculations. 展开更多
关键词 Li-ion batteries Intercalation-type oxide cathodes Ab initio approaches self-consistENCY Density functional theory
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A new six-component super soliton hierarchy and its self-consistent sources and conservation laws 被引量:1
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作者 魏含玉 夏铁成 《Chinese Physics B》 SCIE EI CAS CSCD 2016年第1期394-399,共6页
A new six-component super soliton hierarchy is obtained based on matrix Lie super algebras. Super trace identity is used to furnish the super Hamiltonian structures for the resulting nonlinear super integrable hierarc... A new six-component super soliton hierarchy is obtained based on matrix Lie super algebras. Super trace identity is used to furnish the super Hamiltonian structures for the resulting nonlinear super integrable hierarchy. After that, the self- consistent sources of the new six-component super soliton hierarchy are presented. Furthermore, we establish the infinitely many conservation laws for the integrable super soliton hierarchy. 展开更多
关键词 super Hamiltonian structures self-consistent sources conservation laws Fermi variable
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CONSISTENCY BETWEEN INDEPENDENCE THEOREMS AND GENERALIZED SELF-CONSISTENT METHOD 被引量:1
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作者 杜丹旭 郑泉水 高蕴昕 《Acta Mechanica Sinica》 SCIE EI CAS CSCD 1997年第4期355-365,共11页
Recently Zheng & Hwang established a series of independence theorems concerning with planar effective elastic properties. It is manifested that the estimation of the effective elastic properties of microcracked so... Recently Zheng & Hwang established a series of independence theorems concerning with planar effective elastic properties. It is manifested that the estimation of the effective elastic properties of microcracked solids through the generalized self-consistent method (GSCM) contradicts with these independence theorems. In this paper it is shown that such contradiction is actually caused by the approximate algorithm adopted, while the exact solution of GSCM is consistent with these rigorously established independence theorems. Since only an approximate algorithm in GCSM is available in dealing with problems involving non-circular inclusions or holes, an intrinsic GSCM is proposed, which can be performed based on an approximate algorithm and the corresponding estimations are consistent with the independence theorems. 展开更多
关键词 intrinsic Generalised self-consistent Method INDEPENDENCE energy equivalence effective properties
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A Self-Consistent Model on Cylindrical Monopole Plasma Antenna Excited by Surface Wave Based on the Maxwell-Boltzmann Equation 被引量:2
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作者 Junwei Lv Yingsong Li Zili Chen 《Journal of Electromagnetic Analysis and Applications》 2011年第8期297-304,共8页
The paper analyzes the motion of electron in plasma antenna and the distribution of electromagnetic field power around the plasma antenna, and proposes a self-consistent model according to the structure of cylindrical... The paper analyzes the motion of electron in plasma antenna and the distribution of electromagnetic field power around the plasma antenna, and proposes a self-consistent model according to the structure of cylindrical monopole plasma antenna excited by surface wave;calculation of the model is based on Maxwell-Boltzmann equation and gas molecular dynamics theory. The calculation results show that this method can reflect the relationships between the external excitation power, gas pressure, discharge current and the characteristic of plasma. It is an accurate method to predicate and calculate the parameters of plasma antenna. 展开更多
关键词 CYLINDRICAL MONOPOLE Plasma Antenna self-consistent Mode Surface Wave Maxwell-Boltzmann Equation
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