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First-principles study on the structure-property relationship of AlX and InX(X=N,P,As,Sb)
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作者 HE Zhihao DING Jiafu +1 位作者 WANG Yunjie SU Xin 《无机化学学报》 北大核心 2025年第5期1007-1019,共13页
This paper delves into the theoretical mechanisms of the electronic structure and optical properties of aluminum-based semiconductors(AlX,X=N,P,As,Sb)and indium-based semiconductors(InX,X=N,P,As,Sb)as potential materi... This paper delves into the theoretical mechanisms of the electronic structure and optical properties of aluminum-based semiconductors(AlX,X=N,P,As,Sb)and indium-based semiconductors(InX,X=N,P,As,Sb)as potential materials for optical devices.Band structure calculations reveal that,except for InSb,all other compounds are direct bandgap semiconductors,with AlN exhibiting a bandgap of 3.245 eV.The valence band maximum of these eight compounds primarily stems from the p-orbitals of Al/In and X.In contrast,the conduction band minimum is influenced by all orbitals,with a predominant contribution from the p-orbitals.The static dielectric constant increased with the expansion of the unit cell volume.Compared to AlX and InX with larger X atoms,AlN and InN showed broader absorption spectra in the near-ultraviolet region and higher photoelectric conductance.Regarding mechanical properties,AlN and InN displayed greater shear and bulk modulus than the other compounds.Moreover,among these eight crystal types,a higher modulus was associated with a lower light loss function value,indicating that AlN and InN have superior transmission efficiency and a wider spectral range in optoelectronic material applications. 展开更多
关键词 aluminium‑based semiconductor indium‑based semiconductor first principle electronic structure optical property
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First‑principles study on electronic structure,optical and magnetic properties of rare earth elements X(X=Sc,Y,La,Ce,Eu)doped with two‑dimensional GaSe 被引量:3
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作者 QIU Shenhao XIAO Qingquan +1 位作者 TANG Huazhu XIE Quan 《无机化学学报》 SCIE CAS CSCD 北大核心 2024年第11期2250-2258,共9页
The electronic structure,magnetic,and optical properties of two-dimensional(2D)GaSe doped with rare earth elements X(X=Sc,Y,La,Ce,Eu)were calculated using the first-principles plane wave method based on den-sity funct... The electronic structure,magnetic,and optical properties of two-dimensional(2D)GaSe doped with rare earth elements X(X=Sc,Y,La,Ce,Eu)were calculated using the first-principles plane wave method based on den-sity functional theory.The results show that intrinsic 2D GaSe is a p-type nonmagnetic semiconductor with an indi-rect bandgap of 2.6611 eV.The spin-up and spin-down channels of Sc-,Y-,and La-doped 2D GaSe are symmetric,they are non-magnetic semiconductors.The magnetic moments of Ce-and Eu-doped 2D GaSe are 0.908μ_(B)and 7.163μ_(B),which are magnetic semiconductors.Impurity energy levels appear in both spin-up and spin-down chan-nels of Eu-doped 2D GaSe,which enhances the probability of electron transition.Compared with intrinsic 2D GaSe,the static dielectric constant of the doped 2D GaSe increases,and the polarization ability is strengthened.The ab-sorption spectrum of the doped 2D GaSe shifts in the low-energy direction,and the red-shift phenomenon occurs,which extends the absorption spectral range.The optical reflection coefficient of the doped 2D GaSe is improved in the low energy region,and the improvement of Eu-doped 2D GaSe is the most obvious. 展开更多
关键词 first principle two-dimensional GaSe electronic structure magnetic property optical property
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Principles of Shiology——Revealing the Basic Rules of Human Shiance 被引量:1
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作者 Liu Guangwei 《Journal of Northeast Agricultural University(English Edition)》 CAS 2024年第1期83-96,共14页
The objective principles of shiology are mainly reflected in three fields as food acquisition, eaters' health and shiance order. Most of the objective principles in the field of food acquisition have been revealed... The objective principles of shiology are mainly reflected in three fields as food acquisition, eaters' health and shiance order. Most of the objective principles in the field of food acquisition have been revealed by agronomy and foodstuff science. This research mainly focuses on 10 principles in the field of eaters' health and shiance order and in addition, there are also five lemmas that extend from the above principles. The 10 principles are the core theory of the shiology knowledge system, which play an important role in the objective principles revealed by human beings and constitute one of the basic principles of human civilization. Compared with the scientific principles of mathematics, physics, chemistry and economics, the principles of shiology have three characteristics as popularity, practicability and survivability. The principles of shiology in the field of eaters' health are all around us, and everyone can understand and master them. Using the principles of shiology can improve the healthy life span of 8 billion people. The principles of shiology in the field of shiance order is an important tool of social governance, which can reduce human social conflicts, reduce social involution, improve overall efficiency of social operation, and maintain the sustainable development of human beings. 展开更多
关键词 principle of shiology RULE shiance eater eating matter eatology
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First principles calculation on electronic structure,chemical bonding,elastic and optical properties of novel tungsten triboride
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作者 王一夫 夏庆林 余燕 《Journal of Central South University》 SCIE EI CAS 2014年第2期500-505,共6页
The electronic structures,chemical bonding,elastic and optical properties of the novel hP24 phase WB3 were investigated by using density-functional theory(DFT) within generalized gradient approximation(GGA).The calcul... The electronic structures,chemical bonding,elastic and optical properties of the novel hP24 phase WB3 were investigated by using density-functional theory(DFT) within generalized gradient approximation(GGA).The calculated energy band structures show that the hP24 phase WB3 is metallic material.The density of state(DOS) and the partial density of state(PDOS) calculations show that the DOS near the Fermi level is mainly from the W 5d and B 2p states.Population analysis suggests that the chemical bonding in hP24-WB3 has predominantly covalent characteristics with mixed covalent-ionic characteristics.Basic physical properties,such as lattice constant,bulk modulus,shear modulus and elastic constants Cij were calculated.The elastic modulus E and Poisson ratio υ were also predicted.The results show that hP24-WB3 phase is mechanically stable and behaves in a brittle manner.Detailed analysis of all optical functions reveals that WB3 is a better dielectric material,and reflectivity spectra show that WB3 can be promised as good coating material in the energy regions of 8.5-11.4 eV and 14.5-15.5 eV. 展开更多
关键词 hP24-WB3 first principles calculation electronic structure chemical bonding elastic properties optical properties
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First-principles investigation on structural and electrochemical properties of NaCoO_2 for rechargeable Na-ion batteries
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作者 粟劲苍 周广 +2 位作者 裴勇 杨振华 王先友 《Journal of Central South University》 SCIE EI CAS CSCD 2015年第6期2036-2042,共7页
NaxCoO2 is a commonly used cathode material for sodium ion batteries because of its easy synthesis, high reversible capacity and good cyclability. The structural and electrochemical properties of NaxCoO2 during sodium... NaxCoO2 is a commonly used cathode material for sodium ion batteries because of its easy synthesis, high reversible capacity and good cyclability. The structural and electrochemical properties of NaxCoO2 during sodium ion insertion/extraction process are studied based on first principles calculations. The calculation results of crystal structure parameters and average intercalation voltage are in good agreement with experiment data. Through calculation of the geometric structure and charge transfer in charging and discharging processes of NaxCoO2, it is found that the oxygen atom surrounding Co of the CoO6 octahedral screens the coulomb potential produced by sodium vacancy in NaxCoO2, and the charge is removed from the entire Co-O layer instead of the Co atom adjacent to sodium vacancy when sodium ions are extracted from the Na CoO2 lattice. Thus, during the insertion/extraction of sodium ion from Na CoO2, the CoO6 octahedral structure undergoes small lattice distortion, which makes the local structure quite stable and is beneficial to the cycling stability of the material for the application of sodium ion batteries. 展开更多
关键词 sodium ion batteries first principles calculation cathode material electronic structure
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CHARACTERISTIC GRAIN SIZE: PART Ⅱ MEASURING PRINCIPLES
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作者 Cao Shunhua (Powder Metallurgy National Key Laboratory, Central South University of Technology, Changsha 410083, China)David C Lam(Department of Mechanical Engineering,The Hongkong University of Science & Technology Clear Water Bay,Kowloon,Hongkong) 《Journal of Central South University》 SCIE EI CAS 1997年第2期117-119,共3页
The principles for measuring characteristic grain sizes of materials, such as fully-dense single phase materials, porous materials and materials with isolated second phase particles, are developed on the basis of its ... The principles for measuring characteristic grain sizes of materials, such as fully-dense single phase materials, porous materials and materials with isolated second phase particles, are developed on the basis of its definition associated closely with the surface area per unit volume, Sv, of grain. The focus of the measuring principles of the characteristic grain size is put on determining Sv of grains. Unlike the measurement of average grain size commonly used, G, correcting factors such as grain shape and grain size distribution factors, will not be applied to the determination of the characteristic grain size, Gc, due to its unique geometric meaning and the measure precision of Sv being guaranteed by quantitative stereological technique and gas adsorption method. The measurement of Gc can be directly carried out on the polished and etched cross section of materials, similar to the measuremernt of the average grain size using the Heyn intercept method. 展开更多
关键词 CHARACTERISTIC GRAIN size MEASURING PRINCIPLE gas adsorption technique porous MATERIAL fullydense single phase materials MATERIAL with isolated second-phase particles
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Surface structure and their environment-dependent stability of NaMn_(2)O_(4)
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作者 SUN Shun-ping SUN Hong-fei +2 位作者 WANG Yu-rui CHEN Li-yong JIANG Yong 《Journal of Central South University》 2025年第5期1697-1709,共13页
As cathode materials for alkali-ion batteries,sodium manganese oxides have been receiving considerable and continuous attention in recent decades.In this work,the structure and environment-dependent stability of NaMn_... As cathode materials for alkali-ion batteries,sodium manganese oxides have been receiving considerable and continuous attention in recent decades.In this work,the structure and environment-dependent stability of NaMn_(2)O_(4) surface were studied based on the first principles calculations.The surface stability diagram of NaMn_(2)O_(4) involving various different terminations of(100),(110)and(111)surfaces was constructed,and the stability of these different terminations could be compared as a function of chemical environment.It is found that the(100)-MnO and(111)-ONa terminations are two more stable terminations under the investigated chemical conditions.And the surface energies of(110)surfaces are negative under the investigated chemical potential,hence,(110)surfaces are unstable.The surface energy of NaMn_(2)O_(4) as a function of O chemical potential is also investigated under constant Na chemical potential.The structure relaxation indicates that the surface rumpling and surface reconstruction can affect the electronic structure of the surface,thereby reducing surface energy and stabilizing the surface.Furthermore,the Wulff shape of NaMn_(2)O_(4) was also constructed based on Gibbs-Wulff theorem. 展开更多
关键词 NaMn_(2)O_(4) first principles SURFACE Wulff construction structure
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Investigating Solutions in Nonlinear Evolution Equations:A Focus on Local Existence in Mixed Types
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作者 NAFFISA Toureche Trouba FAN Long ABDELGHANI Dahou 《应用数学》 北大核心 2025年第3期691-702,共12页
With the urgent need to resolve complex behaviors in nonlinear evolution equations,this study makes a contribution by establishing the local existence of solutions for Cauchy problems associated with equations of mixe... With the urgent need to resolve complex behaviors in nonlinear evolution equations,this study makes a contribution by establishing the local existence of solutions for Cauchy problems associated with equations of mixed types.Our primary contribution is the establishment of solution existence,illuminating the dynamics of these complex equations.To tackle this challenging problem,we construct an approximate solution sequence and apply the contraction mapping principle to rigorously prove local solution existence.Our results significantly advance the understanding of nonlinear evolution equations of mixed types.Furthermore,they provide a versatile,powerful approach for tackling analogous challenges across physics,engineering,and applied mathematics,making this work a valuable reference for researchers in these fields. 展开更多
关键词 Nonlinear evolution equation Contraction mapping principle Sobolev space Dissipative system
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Predicting the Degradability of Bioceramics through a DFT-based Descriptor
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作者 CHEN Mengjie WANG Qianqian +1 位作者 WU Chengtie HUANG Jian 《无机材料学报》 SCIE EI CAS CSCD 北大核心 2024年第10期1175-1181,I0007-I0009,共10页
Bioceramics have attracted extensive attention for bone defect repair due to their excellent bioactivity and degradability.However,challenges remain in matching the rate between bioceramic degradation and new bone for... Bioceramics have attracted extensive attention for bone defect repair due to their excellent bioactivity and degradability.However,challenges remain in matching the rate between bioceramic degradation and new bone formation,necessitating a deeper understanding of their degradation properties.In this study,density functional theory(DFT)calculations was employed to explore the structural and electronic characteristics of silicate bioceramics.These findings reveal a linear correlation between the maximum isosurface value of the valence band maximum(VBM_(Fmax))and the degradability of silicate bioceramics.This correlation was subsequently validated through degradation experiments.Furthermore,the investigation on phosphate bioceramics demonstrates the potential of this descriptor in predicting the degradability of a broader range of bioceramics.This discovery offers valuable insights into the degradation mechanism of bioceramics and holds promise for accelerating the design and development of bioceramics with controllable degradation. 展开更多
关键词 BIOCERAMICS SILICATE PHOSPHATE first principles degradation
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Optimal Control for Age Distribution and Weighted Size Competitive Species in a Polluted Environment
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作者 WANG Zhanping 《应用数学》 北大核心 2024年第4期1014-1026,共13页
In the paper,we study an optimal control for a system representing a competitive species model with fertility and mortality depending on a weighted size in a polluted environment.A fixed point theorem is applied to ob... In the paper,we study an optimal control for a system representing a competitive species model with fertility and mortality depending on a weighted size in a polluted environment.A fixed point theorem is applied to obtain the existence and uniqueness exhibited by a non-negative solution of above mentioned model.A maximum principle helps to carefully verify the existence of the optimal control policy,and tangent-normal cone techniques help to obtain the optimal condition specific to control issue. 展开更多
关键词 Optimal control Competitive species POLLUTION Maximum principle
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Assessing the range of blasting-induced cracks in the surrounding rock of deeply buried tunnels based on the unified strength theory
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作者 LI Liang CHEN Jia-jun +3 位作者 ZHAO Lian-heng HE Ke-pei HU Shi-hong LI Hua-long 《Journal of Central South University》 SCIE EI CAS CSCD 2024年第7期2341-2364,共24页
Blasting-induced cracks in the rock surrounding deeply buried tunnels can result in water gushing and rock mass collapse,posing significant safety risks.However,previous theoretical studies on the range of blasting-in... Blasting-induced cracks in the rock surrounding deeply buried tunnels can result in water gushing and rock mass collapse,posing significant safety risks.However,previous theoretical studies on the range of blasting-induced cracks often ignore the impact of the in-situ stress,especially that of the intermediate principal stress.The particle displacement−crack radius relationship was established in this paper by utilizing the blasthole cavity expansion equation,and theoretical analytical formulas of the stress−displacement relationship and the crack radius were derived with unified strength theory to accurately assess the range of cracks in deep surrounding rock under a blasting load.Parameter analysis showed that the crushing zone size was positively correlated with in-situ stress,intermediate principal stress,and detonation pressure,whereas negatively correlated with Poisson ratio and decoupling coefficient.The dilatancy angle-crushing zone size relationship exhibited nonmonotonic behavior.The relationships in the crushing zone and the fracture zone exhibited opposite trends under the influence of only in-situ stress or intermediate principal stress.As the in-situ stress increased from 0 to 70 MPa,the rate of change in the crack range and the attenuation rate of the peak vibration velocity gradually slowed. 展开更多
关键词 deep drilling and blasting cracks in surrounding rock unified strength theory intermediate principle stress in-situ stress cavity expansion dilatancy characteristics
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论高校校园网络伦理准则的建构与实施 被引量:8
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作者 石共文 蔡文 《现代大学教育》 CSSCI 北大核心 2010年第6期104-107,共4页
随着网络应用的普及,大学生的网络伦理"失范"行为日益增多。校园网络作为高校的重要育人之地,必须建构完善的网络伦理准则,有效防范和治理大学生的网络伦理"失范"行为。校园网络伦理准则的建构是一个三维框架,包括... 随着网络应用的普及,大学生的网络伦理"失范"行为日益增多。校园网络作为高校的重要育人之地,必须建构完善的网络伦理准则,有效防范和治理大学生的网络伦理"失范"行为。校园网络伦理准则的建构是一个三维框架,包括校园网络技术开发的伦理准则、校园网络管理的伦理准则、大学生网络行为的伦理准则等。在校园网络伦理准则已定的情况下,必须通过制定具体的校园网络伦理规范、加强校园网络道德监控与网络伦理教育、加大校园网络伦理"失范"行为的治理与惩戒力度等途径来推动其实施。 展开更多
关键词 高校校园网络 伦理准则 Institutions Higher Education principles 网络伦理规范 大学生 网络行为 校园网络管理 失范 防范和治理 网络应用 网络道德 三维框架 伦理教育 建构完善 技术开发 育人 途径 力度
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带DA阀的A4V液压泵的控制原理分析与应用 被引量:10
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作者 梁贵萍 何晓晖 《机械设计与制造》 北大核心 2010年第12期105-107,共3页
通过对带DA阀的A4V液压泵的控制原理进行系统分析,论证了其利用DA阀的自动调节作用,始终保持液压泵扭矩与发动机的输出扭矩的最佳匹配,防止了机械系统发动机因负载过大而熄火,并提高了使用效率,同时也减轻操作者的心理负担。带DA阀的A4... 通过对带DA阀的A4V液压泵的控制原理进行系统分析,论证了其利用DA阀的自动调节作用,始终保持液压泵扭矩与发动机的输出扭矩的最佳匹配,防止了机械系统发动机因负载过大而熄火,并提高了使用效率,同时也减轻操作者的心理负担。带DA阀的A4V液压泵在机械行业必将得到越来越广泛应用。 展开更多
关键词 液压泵 控制原理 原理分析 hydraulic PUMP control PRINCIPLE application 发动机 最佳匹配 心理负担 系统分析 输出扭矩 始终保持 使用效率 机械行业 机械系统 调节作用 操作者 自动 熄火 负载
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Process Principle of Information
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作者 张高锋 任君 《陕西师范大学学报(哲学社会科学版)》 CSSCI 北大核心 2006年第S1期332-333,共2页
This paper focuses on how to process the information in a discourse and studies the process principles of information.They are Deletion Principle,Generalization Principle,Construction Principle,Fuzzy Parsing Principle... This paper focuses on how to process the information in a discourse and studies the process principles of information.They are Deletion Principle,Generalization Principle,Construction Principle,Fuzzy Parsing Principle.They can be used in the reading comprehension. 展开更多
关键词 INFORMATION Process principles Discourse analysis
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The Classification of Colorful-leaf Tree Species and the Application in Landscape Architecture 被引量:3
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作者 HONG Li ZHUO Lihuan 《Journal of Northeast Agricultural University(English Edition)》 CAS 2008年第1期67-69,共3页
This paper summarized the classification of colorful tree species and the application principles on landscape architecture and briefly introduced the present application situation of colorful tree species in China. It... This paper summarized the classification of colorful tree species and the application principles on landscape architecture and briefly introduced the present application situation of colorful tree species in China. It also raised suggestions related to the introduction and application of the colorful tree species. 展开更多
关键词 colorful tree species CLASSIFICATION application principles in landscape architecture SUGGESTION
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Field controllable electronic properties of MnPSe_(3)/WS_(2) heterojunction for photocatalysis 被引量:1
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作者 FANG Li-mei ZENG Ying +2 位作者 EKHOLM Marcus HU Chun-feng FENG Qing-guo 《Journal of Central South University》 SCIE EI CAS CSCD 2021年第12期3728-3736,共9页
Transition metal dichalcogenides are interesting candidates as photocatalysts for hydrogen evolution reaction.The MnPSe_(3)/WS_(2) heterostructure is hence studied here with first principles calculations by exploring ... Transition metal dichalcogenides are interesting candidates as photocatalysts for hydrogen evolution reaction.The MnPSe_(3)/WS_(2) heterostructure is hence studied here with first principles calculations by exploring its electronic properties under the application of an electric field.It is discovered that the band gap will decrease from the WS_(2) monolayer to the MnPSe_(3)/WS_(2) heterostructure with Perdew-Burke-Ernzerhof functional,while increase slightly when electron correlation is involved.The conduction band minimum of the heterostructure is determined by the MnPSe3 layer,while the valence band maximum is contributed by the WS_(2)layer.The band edges and band gap suggest that the heterostructure will have good photocatalytic properties for water splitting.Moreover,comparing to monolayer WS_(2),the light absorption in both the ultraviolet and visible regions will be enhanced.When an electric field is present,a linear relation is observed between the electric field and the band gap within specific range,which can thus modulate the photocatalytic performance of this heterostructure. 展开更多
关键词 MnPSe_(3) WS_(2) HETEROSTRUCTURE electric field PHOTOCATALYSIS first principles
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A General View of the Equivalence Between Chinese and English 被引量:1
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作者 郭英杰 《陕西师范大学学报(哲学社会科学版)》 CSSCI 北大核心 2002年第S3期71-77,共7页
This paper briefly presents a study of the relationship between English and Chinese, which is put forward from the point of the equivalence in both languages. By observing and analyzing the examples in the parts of fu... This paper briefly presents a study of the relationship between English and Chinese, which is put forward from the point of the equivalence in both languages. By observing and analyzing the examples in the parts of full equivalence and partial equivalence, we can surely conclude that English and Chinese have close relationship with each other. However, the equivalence reflected in the languages is, to some extent, greatly influenced by their respective culture, which still needs us to do more research about it. 展开更多
关键词 EQUIVALENCE INTERPRETATION PRINCIPLE CULTURE CONTEXT
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数值稳定的可展网格仿真方法(英文)
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作者 刘永进 汤凯 Ajay Joneja 《计算机科学与探索》 CSCD 2007年第3期293-304,共12页
动态可展曲面是采用哈密尔顿原理的一类新型动态模型。详细论述了这类动态模型的数值计算引擎。大量实验结果表明:(1)光滑和褶皱的可展曲面都可用动态网格模拟;(2)传统的挑战性问题如纸张褶皱仿真和塑性服装建模等都可用动态网格以稳定... 动态可展曲面是采用哈密尔顿原理的一类新型动态模型。详细论述了这类动态模型的数值计算引擎。大量实验结果表明:(1)光滑和褶皱的可展曲面都可用动态网格模拟;(2)传统的挑战性问题如纸张褶皱仿真和塑性服装建模等都可用动态网格以稳定、快速的方式进行计算。 展开更多
关键词 数值稳定 动态网格 developable surfaces HAMILTON principle 可展曲面 动态模型 CLOTH modeling dynamic model 网格模拟 计算引擎 哈密尔顿 服装建模 纸张 原理 塑性 实验 仿真
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Pragmatics Study of Politeness and Cultural Difference
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作者 齐岩 《黑龙江生态工程职业学院学报》 2008年第6期127-128,共2页
This paper aims at study the politeness in the pragmatic framework and reviews the main studies of politeness by western and Chinese scholars.Meanwhile,the writer tries to reveal the cultural difference existing in po... This paper aims at study the politeness in the pragmatic framework and reviews the main studies of politeness by western and Chinese scholars.Meanwhile,the writer tries to reveal the cultural difference existing in politeness by comparative study of western and Chinese language. 展开更多
关键词 POLITENESS the FACE theory POLITENESS PRINCIPLE and CULTURAL DIFFERENCE
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基于多线性主成分分析的支持高阶张量机 被引量:3
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作者 曾奎 何丽芳 杨晓伟 《南京大学学报(自然科学版)》 CAS CSCD 北大核心 2014年第2期219-227,共9页
为了处理张量数据,传统的学习算法常常把张量展成向量,但会造成破坏原始数据固有的高阶结构和内在相关性,导致信息丢失,或产生高维向量,使得后期学习过程中容易出现过拟合、维度灾难和小样本问题.近年提出了许多基于张量模式的分类算法... 为了处理张量数据,传统的学习算法常常把张量展成向量,但会造成破坏原始数据固有的高阶结构和内在相关性,导致信息丢失,或产生高维向量,使得后期学习过程中容易出现过拟合、维度灾难和小样本问题.近年提出了许多基于张量模式的分类算法,而支持高阶张量机算法是张量分类算法中最有效的方法之一.考虑到张量的高维性和高冗余性,本文提出基于多线性主成分分析的支持高阶张量机分类算法(Multilinear Principle Component Analysis Based Support High-Order Tensor Machine,MPCA+SHTM).该算法首先利用多线性主成分分析对张量进行降维,然后利用支持高阶张量机对降维后的张量进行学习.在12个张量数据集上的实验表明:MPCA+SHTM在保持测试精度的情况下有效地降低了SHTM的计算时间. 展开更多
关键词 支持高阶张量机 多线性主成分分析 张量分解 交替投影张量机 support HIGHER-ORDER TENSOR machine(SHTM) MULTILINEAR PRINCIPLE component analysis(MPCA)
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