Random Green's Function Method for Large-Scale Electronic Structure Calculation

We report a linear-scaling random Green's function(rGF) method for large-scale electronic structure calculation. In this method, the rGF is defined on a set of random states and is efficiently calculated by projecting onto Krylov subspace. With the rGF method, the Fermi–Dirac operator can be obtained directly, avoiding the polynomial expansion to Fermi–Dirac function. To demonstrate the applicability, we implement the rGF method with the density-functional tight-binding method. It is shown that the Krylov subspace can maintain at small size for materials with different gaps at zero temperature, including H_(2)O and Si clusters. We find with a simple deflation technique that the rGF self-consistent calculation of H_(2)O clusters at T = 0 K can reach an error of~ 1 me V per H_(2)O molecule in total energy, compared to deterministic calculations. The rGF method provides an effective stochastic method for large-scale electronic structure simulation.

Review of Collocation Methods and Applications in Solving Science and Engineering Problems

The collocation method is a widely used numerical method for science and engineering problems governed by partial differential equations.This paper provides a comprehensive review of collocation methods and their applications,focused on elasticity,heat conduction,electromagnetic field analysis,and fluid dynamics.The merits of the collocation method can be attributed to the need for element mesh,simple implementation,high computational efficiency,and ease in handling irregular domain problems since the collocation method is a type of node-based numerical method.Beginning with the fundamental principles of the collocation method,the discretization process in the continuous domain is elucidated,and how the collocation method approximation solutions for solving differential equations are explained.Delving into the historical development of the collocation methods,their earliest applications and key milestones are traced,thereby demonstrating their evolution within the realm of numerical computation.The mathematical foundations of collocation methods,encompassing the selection of interpolation functions,definition of weighting functions,and derivation of integration rules,are examined in detail,emphasizing their significance in comprehending the method’s effectiveness and stability.At last,the practical application of the collocation methods in engineering contexts is emphasized,including heat conduction simulations,electromagnetic coupled field analysis,and fluid dynamics simulations.These specific case studies can underscore collocation method’s broad applicability and effectiveness in addressing complex engineering challenges.In conclusion,this paper puts forward the future development trend of the collocation method through rigorous analysis and discussion,thereby facilitating further advancements in research and practical applications within these fields.

Etching Mechanism of Ti_(3)C_(2)Cl_(2) MXene Phases by CuCl_(2)-Lewis Molten Salt Method

We described a method for obtaining fluorine-free Ti_(3)C_(2)Cl_(2)MXene phases by melting copper in CuCl_(2)instead of aluminum in Ti_(3)AlC_(2).XRD results show that when molten salt CuCl_(2)etches Ti_(3)AlC_(2),it forms an intermediate product Ti_(3)CuC_(2),and then reacts with Ti_(3)CuC_(2)to obtain Ti_(3)C_(2)Cl_(2).The reaction of Ti_(3)AlC_(2)and CuCl_(2)at a temperature of 800℃for 2 h to obtain Ti_(3)C_(2)Cl_(2)with an optimal lamellar structure is shown in SEM results.The pseudopotential plane-wave(PP-PW)method is used to calculate on the electronic structure.The etching mechanism is investigated by the total energies of each substance.The chemical reaction of Ti_(3)AlC_(2)and CuCl_(2)will first become Ti_(3)CuC_(2)and Cu,and then become Ti_(3)C_(2)Cl_(2)during the Lewis acid etching process,which are consistent with the experimental results.

Utility and Application of a Versatile Analytical Method for MMF Calculation in AC Machines

A versatile analytical method(VAM) for calculating the harmonic components of the magnetomotive force(MMF) generated by diverse armature windings in AC machines has been proposed, and the versatility of this method has been established in early literature. However, its practical applications and significance in advancing the analysis of AC machines need further elaboration. This paper aims to complement VAM by augmenting its theory, offering additional insights into its conclusions, as well as demonstrating its utility in assessing armature windings and its application of calculating torque for permanent magnet synchronous machines(PMSM). This work contributes to advancing the analysis of AC machines and underscores the potential for improved design and performance optimization.

Euler’s First-Order Explicit Method–Peridynamic Differential Operator for Solving Population Balance Equations of the Crystallization Process

Using Euler’s first-order explicit(EE)method and the peridynamic differential operator(PDDO)to discretize the time and internal crystal-size derivatives,respectively,the Euler’s first-order explicit method–peridynamic differential operator(EE–PDDO)was obtained for solving the one-dimensional population balance equation in crystallization.Four different conditions during crystallization were studied:size-independent growth,sizedependent growth in a batch process,nucleation and size-independent growth,and nucleation and size-dependent growth in a continuous process.The high accuracy of the EE–PDDO method was confirmed by comparing it with the numerical results obtained using the second-order upwind and HR-van methods.The method is characterized by non-oscillation and high accuracy,especially in the discontinuous and sharp crystal size distribution.The stability of the EE–PDDO method,choice of weight function in the PDDO method,and optimal time step are also discussed.

Energy Stable Nodal DG Methods for Maxwell’s Equations of Mixed-Order Form in Nonlinear Optical Media

In this work,we develop energy stable numerical methods to simulate electromagnetic waves propagating in optical media where the media responses include the linear Lorentz dispersion,the instantaneous nonlinear cubic Kerr response,and the nonlinear delayed Raman molecular vibrational response.Unlike the first-order PDE-ODE governing equations considered previously in Bokil et al.(J Comput Phys 350:420–452,2017)and Lyu et al.(J Sci Comput 89:1–42,2021),a model of mixed-order form is adopted here that consists of the first-order PDE part for Maxwell’s equations coupled with the second-order ODE part(i.e.,the auxiliary differential equations)modeling the linear and nonlinear dispersion in the material.The main contribution is a new numerical strategy to treat the Kerr and Raman nonlinearities to achieve provable energy stability property within a second-order temporal discretization.A nodal discontinuous Galerkin(DG)method is further applied in space for efficiently handling nonlinear terms at the algebraic level,while preserving the energy stability and achieving high-order accuracy.Indeed with d_(E)as the number of the components of the electric field,only a d_(E)×d_(E)nonlinear algebraic system needs to be solved at each interpolation node,and more importantly,all these small nonlinear systems are completely decoupled over one time step,rendering very high parallel efficiency.We evaluate the proposed schemes by comparing them with the methods in Bokil et al.(2017)and Lyu et al.(2021)(implemented in nodal form)regarding the accuracy,computational efficiency,and energy stability,by a parallel scalability study,and also through the simulations of the soliton-like wave propagation in one dimension,as well as the spatial-soliton propagation and two-beam interactions modeled by the two-dimensional transverse electric(TE)mode of the equations.

A Visual Indoor Localization Method Based on Efficient Image Retrieval

The task of indoor visual localization, utilizing camera visual information for user pose calculation, was a core component of Augmented Reality (AR) and Simultaneous Localization and Mapping (SLAM). Existing indoor localization technologies generally used scene-specific 3D representations or were trained on specific datasets, making it challenging to balance accuracy and cost when applied to new scenes. Addressing this issue, this paper proposed a universal indoor visual localization method based on efficient image retrieval. Initially, a Multi-Layer Perceptron (MLP) was employed to aggregate features from intermediate layers of a convolutional neural network, obtaining a global representation of the image. This approach ensured accurate and rapid retrieval of reference images. Subsequently, a new mechanism using Random Sample Consensus (RANSAC) was designed to resolve relative pose ambiguity caused by the essential matrix decomposition based on the five-point method. Finally, the absolute pose of the queried user image was computed, thereby achieving indoor user pose estimation. The proposed indoor localization method was characterized by its simplicity, flexibility, and excellent cross-scene generalization. Experimental results demonstrated a positioning error of 0.09 m and 2.14° on the 7Scenes dataset, and 0.15 m and 6.37° on the 12Scenes dataset. These results convincingly illustrated the outstanding performance of the proposed indoor localization method.

Research on the Application of Montessori Education Method in Cognitive Training of Patients with Alzheimer’s Disease

Objective:To study the application of the Montessori education method in cognitive training in patients with Alzheimer’s disease(AD).Methods:40 cases of senile dementia patients who were admitted to our hospital from January 2022 to January 2023 were selected and randomly divided into an intervention group and a control group according to the single and double number table method,with 20 cases in each group.The intervention group used the Montessori education method,the principle of which was to implement individualized health interventions based on the individual conditions of the patients,for a period of 6 months;the control group was given conventional treatment and nursing of the disease.The Mini-Mental State Examination(MMSE)was used to compare the effects of the two groups of patients before and after health intervention and conduct statistical analysis.Results:The score of the intervention group was higher than that of the control group,and there was a statistical difference between the two(P<0.05).Conclusion:Implementing the Montessori education method for diagnosed Alzheimer’s patients can effectively improve their cognitive function and delay the progress of further dementia.

改变导叶翼型对水泵水轮机“S”特性的影响

针对水泵水轮机“S”特性区域的不稳定性问题,提出使用改型活动导叶翼型进行性能提升.以某水泵水轮机模型为研究对象,采用SST k-ω湍流模型对水泵水轮机全流道进行三维数值计算,通过对活动导叶翼型的改型设计,得出流量-转速模拟曲线,分析水泵水轮机组“S”特性改善情况.将计算与试验结果进行对比,并对改型活动导叶翼型前后机组的无叶区进行压力脉动分析.结果表明:在保证整体效率依然保持在92%附近的前提下,新的活动导叶翼型对机组的“S”特性依旧具有改善效果;无叶区压力脉动主要是受到活动导叶叶栅区域的分流在此重新聚集影响,并且与转轮叶片的动静相互扰动引起的;改型后的活动导叶降低了无叶区的压力脉动幅值,提升了水泵水轮机运行中的并网稳定性.

基于S变换双阈值法的汽车零部件载荷谱加速编辑

针对S变换编辑法加速编辑效果不佳的问题,提出了一种基于S变换双阈值编辑方法。该方法先对载荷谱进行S变换以获取最大幅值谱,在以双阈值识别并保留的幅值谱片段为依据保留对应的载荷谱片段后,再将其拼接成加速后的载荷谱,最后对比分析S变换双阈值编辑法与S变换编辑法编辑的加速谱的统计参数、功率谱密度、穿级计数和疲劳仿真结果。研究结果表明,S变换双阈值编辑法可明显压缩原始载荷时间,且其压缩效率高于S变换编辑法,转向节的疲劳损伤和寿命分析误差更小,适用于汽车零部件载荷谱加速编辑研究。

ADASYN与类别逆比例加权法在阿尔茨海默病不平衡数据中的应用

目的利用自适应合成抽样(adaptive synthetic sampling,ADASYN)与类别逆比例加权法处理类别不平衡数据,结合分类器构建模型对阿尔茨海默病(alzheimer′s disease,AD)患者疾病进程进行分类预测。方法数据源自阿尔茨海默病神经影像学计划(Alzheimer′s disease neuroimaging initiative,ADNI),经随机森林填补缺失值,弹性网络筛选特征子集后,利用ADASYN与类别逆比例加权法处理类别不平衡数据。分别结合随机森林(random forest,RF)、支持向量机(support vector machine,SVM)构建四种模型:ADASYN-RF、ADASYN-SVM、加权随机森林(weighted random forest,WRF)、加权支持向量机(weighted support vector machine,WSVM),与RF、SVM比较分类性能。模型评价指标为宏观平均精确率(macro-average of precision,macro-P)、宏观平均召回率(macro-average of recall,macro-R)、宏观平均F1值(macro-average of F1-score,macro-F1)、准确率(accuracy,ACC)、Kappa值和AUC(area under the ROC curve)。结果ADASYN-RF的分类性能最优(Kappa值为0.938,AUC为0.980),ADASYN-SVM次之。利用ADASYN-RF预测得到的重要分类特征分别为CDRSB、LDELTOTAL、MMSE,在临床上均可得到证实。结论ADASYN与类别逆比例加权法都能辅助提升分类器性能,但ADASYN算法更优。

电液3-UPS/S并联稳定平台参数振动特性分析

针对电液3-UPS/S并联稳定平台驱动液压缸的压力脉动所产生的参数振动,建立了稳定平台的参数振动方程并利用多尺度法求解了主共振响应与组合共振响应的一次近似解;分析了主共振与组合共振响应特性以及振动幅值在初始工作空间内的变化规律,最后采用四阶龙格库塔法与模态试验对参数振动模型进行验证。结果表明:数值解与理论解之间的最大误差为4.20%,固有频率理论值与试验值之间的最大误差为4.66%,可验证参数振动模型的正确性。

2024年1月23日乌什M_(S)7.1地震序列频谱偏移特征分析

采用P波初动方法计算了乌什M_(S)7.1地震序列中M_(S)≥4.0地震的震源机制解,震源机制解在时间上存在前期一致性较好,后期一致性紊乱的特点。空间上,乌什县内震源机制解类型多为逆冲型,阿合奇县内震源机制解类型多为走滑型。利用新疆地震台网数字波形资料和快速傅里叶变换方法,计算乌什M_(S)7.1地震序列中M_(S)≥5.0地震序列的频率谱,计算结果显示,乌什县内发生的5级余震前期有频谱偏移特征,最后一个5级地震频带变宽,频谱偏移特征消失;阿合奇县内发生的5级余震均出现了频谱偏移特征。

基于D-S证据理论改进AHP-熵权的流域洪涝灾害评估研究

考虑致灾因子危险性、孕灾环境敏感性以及承灾体易损性,选取指标构建小清河流域洪涝灾害风险评估指标体系,提出一种基于D-S证据理论的改进AHP-熵权法计算指标权重,求取洪涝灾害风险指数,运用自然断点分级法确定洪涝灾害风险等级,分析小清河流域洪涝灾害风险空间分布情况。结果表明:小清河流域洪涝灾害风险总体上表现出南低北高的趋势,其中高风险区和较高风险区分别占流域面积的8.7%和14.3%,主要分布在小清河干流以及主要支流两岸。所得评估结果同“利奇马”台风发生期间实际洪灾风险分布情况一致,对比证明基于D-S证据理论的改进AHP-熵权法优于AHP和熵权法,可为小清河流域防洪减灾决策提供依据。

Continuum Skyrme Hartree-Fock-Bogoliubov theory with Green’s function method for neutron-rich Ca,Ni,Zr,and Sn isotopes

The possible exotic nuclear properties in the neutron-rich Ca,Ni,Zr,and Sn isotopes are examined with the continuum Skyrme Hartree-Fock-Bogoliubov theory in the framework of the Green’s function method.The pairing correlation,the couplings with the continuum,and the blocking effects for the unpaired nucleon in odd-A nuclei are properly treated.The Skyrme interaction SLy4 is adopted for the ph channel and the density-dependentinteraction is adopted for the pp chan-nel,which well reproduce the experimental two-neutron separation energies S_(2n)and one-neutron separation energies Sn.It is found that the criterion S_(n)>0 predicts a neutron drip line with neutron numbers much smaller than those for S_(2n)>0.Owing to the unpaired odd neutron,the neutron pairing energies−E_(pair)in odd-A nuclei are much lower than those in the neighbor-ing even-even nuclei.By investigating the single-particle structures,the possible halo structures in the neutron-rich Ca,Ni,and Sn isotopes are predicted,where sharp increases in the root-mean-square(rms)radii with significant deviations from the traditional rA^(1∕3)rule and diffuse spatial density distributions are observed.Analyzing the contributions of various partial waves to the total neutron densityρlj(r)∕ρ(r)reveals that the orbitals located around the Fermi surface-particularly those with small angular momenta-significantly affect the extended nuclear density and large rms radii.The number of neutrons Nλ(N_(0))occupying above the Fermi surfacen(continuum threshold)is discussed,whose evolution as a function of the mass number A in each isotope is consistent with that of the pairing energy,supporting the key role of the pairing correlation in halo phenomena.

Calculating Method for Influence of Material Flow on Energy Consumption in Steel Manufacturing Process

From the viewpoint of systems energy conservation, the influences of material flow on its energy consumption in a steel manufacturing process is an important subject. The quantitative analysis of the relationship between material flow and the energy intensity is useful to save energy in steel industry. Based on the concept of standard material flow diagram, all possible situations of ferric material flow in steel manufacturing process are analyzed. The expressions of the influence of material flow deviated from standard material flow diagram on energy consumption are put forward.

On the Approximation of Fractal-Fractional Differential Equations Using Numerical Inverse Laplace Transform Methods

Laplace transform is one of the powerful tools for solving differential equations in engineering and other science subjects.Using the Laplace transform for solving differential equations,however,sometimes leads to solutions in the Laplace domain that are not readily invertible to the real domain by analyticalmeans.Thus,we need numerical inversionmethods to convert the obtained solution fromLaplace domain to a real domain.In this paper,we propose a numerical scheme based on Laplace transform and numerical inverse Laplace transform for the approximate solution of fractal-fractional differential equations with orderα,β.Our proposed numerical scheme is based on three main steps.First,we convert the given fractal-fractional differential equation to fractional-differential equation in Riemann-Liouville sense,and then into Caputo sense.Secondly,we transformthe fractional differential equation in Caputo sense to an equivalent equation in Laplace space.Then the solution of the transformed equation is obtained in Laplace domain.Finally,the solution is converted into the real domain using numerical inversion of Laplace transform.Three inversion methods are evaluated in this paper,and their convergence is also discussed.Three test problems are used to validate the inversion methods.We demonstrate our results with the help of tables and figures.The obtained results show that Euler’s and Talbot’s methods performed better than Stehfest’s method.

双S弯进气道锤激波动态特性研究

发动机喘振产生的瞬时高压引起的进气道内锤激波载荷是飞机进气道结构强度设计的关键因素之一。通过对飞行器进行内外流一体化非定常三维数值计算,分析双S弯进气道内锤激波三维流场非定常特性的演化过程,研究了不同马赫数,不同超压比对双S弯进气道锤激波载荷的影响。研究表明:锤激波经过进气道弯道时,弯道外侧流场压力远大于内侧;锤激波离开进气道入口后,进气道内流场经过数个周期逐渐恢复至初始状态;相同进气道反压时,来流马赫数越小,锤激波在进气道内部传播速度越快,且进气道内部压力系数峰值越大;相同来流马赫数下,随着超压比的增大,锤激波在进气道内部传播速度加快,进气道内部压力系数峰值增大。

绣球花状ZnIn_(2)S_(4)/CoWO_(4)S型异质结的构建及可见光催化产氢性能

通过合理设计异质结结构来加速光催化产氢反应在高效光催化材料的开发中发挥着不可或缺的作用.ZnIn_(2)S_(4)(ZIS)由于其优异的光电性能和较负的导带位置,在光催化产氢领域受到了广泛关注,但其仍存在严重的光生载流子复合和团聚问题.为此,首先通过理论计算预测了ZnIn_(2)S_(4)/CoWO_(4)(ZIS/CWO)S型异质结的能带结构及电子转移路径,并通过电子局域函数和电荷密度差分确定了异质结界面处的电子交换.随后,采用超声-搅拌-煅烧法将CWO纳米颗粒分散并负载到ZIS花球表面,获得了绣球花状ZIS/CWOS型异质结光催化剂.由于ZIS与CWO之间紧密的界面以及形成的内部电场,致使ZIS/CWOS型异质结的光生电子-空穴对得到了有效分离,进而提高了光催化产氢效率.同时,实验结果确定了S型异质结的形成和载流子的传输路径,揭示了光催化反应机理.

Stochastic Programming for Hub Energy Management Considering Uncertainty Using Two-Point Estimate Method and Optimization Algorithm

To maximize energy profit with the participation of electricity,natural gas,and district heating networks in the day-ahead market,stochastic scheduling of energy hubs taking into account the uncertainty of photovoltaic and wind resources,has been carried out.This has been done using a new meta-heuristic algorithm,improved artificial rabbits optimization(IARO).In this study,the uncertainty of solar and wind energy sources is modeled using Hang’s two-point estimating method(TPEM).The IARO algorithm is applied to calculate the best capacity of hub energy equipment,such as solar and wind renewable energy sources,combined heat and power(CHP)systems,steamboilers,energy storage,and electric cars in the day-aheadmarket.The standard ARO algorithmis developed to mimic the foraging behavior of rabbits,and in this work,the algorithm’s effectiveness in avoiding premature convergence is improved by using the dystudynamic inertia weight technique.The proposed IARO-based scheduling framework’s performance is evaluated against that of traditional ARO,particle swarm optimization(PSO),and salp swarm algorithm(SSA).The findings show that,in comparison to previous approaches,the suggested meta-heuristic scheduling framework based on the IARO has increased energy profit in day-ahead electricity,gas,and heating markets by satisfying the operational and energy hub limitations.Additionally,the results show that TPEM approach dependability consideration decreased hub energy’s profit by 8.995%as compared to deterministic planning.