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.

Dynamic Characteristics of Functionally Graded Timoshenko Beams by Improved Differential Quadrature Method

This study proposes an effective method to enhance the accuracy of the Differential Quadrature Method(DQM)for calculating the dynamic characteristics of functionally graded beams by improving the form of discrete node distribution.Firstly,based on the first-order shear deformation theory,the governing equation of free vibration of a functionally graded beam is transformed into the eigenvalue problem of ordinary differential equations with respect to beam axial displacement,transverse displacement,and cross-sectional rotation angle by considering the effects of shear deformation and rotational inertia of the beam cross-section.Then,ignoring the shear deformation of the beam section and only considering the effect of the rotational inertia of the section,the governing equation of the beam is transformed into the eigenvalue problem of ordinary differential equations with respect to beam transverse displacement.Based on the differential quadrature method theory,the eigenvalue problem of ordinary differential equations is transformed into the eigenvalue problem of standard generalized algebraic equations.Finally,the first several natural frequencies of the beam can be calculated.The feasibility and accuracy of the improved DQM are verified using the finite element method(FEM)and combined with the results of relevant literature.

A Hybrid Level Set Optimization Design Method of Functionally Graded Cellular Structures Considering Connectivity

With the continuous advancement in topology optimization and additive manufacturing(AM)technology,the capability to fabricate functionally graded materials and intricate cellular structures with spatially varying microstructures has grown significantly.However,a critical challenge is encountered in the design of these structures–the absence of robust interface connections between adjacent microstructures,potentially resulting in diminished efficiency or macroscopic failure.A Hybrid Level Set Method(HLSM)is proposed,specifically designed to enhance connectivity among non-uniform microstructures,contributing to the design of functionally graded cellular structures.The HLSM introduces a pioneering algorithm for effectively blending heterogeneous microstructure interfaces.Initially,an interpolation algorithm is presented to construct transition microstructures seamlessly connected on both sides.Subsequently,the algorithm enables the morphing of non-uniform unit cells to seamlessly adapt to interconnected adjacent microstructures.The method,seamlessly integrated into a multi-scale topology optimization framework using the level set method,exhibits its efficacy through numerical examples,showcasing its prowess in optimizing 2D and 3D functionally graded materials(FGM)and multi-scale topology optimization.In essence,the pressing issue of interface connections in complex structure design is not only addressed but also a robust methodology is introduced,substantiated by numerical evidence,advancing optimization capabilities in the realm of functionally graded materials and cellular structures.

Transfer matrix method for free and forced vibrations of multi-level functionally graded material stepped beams with different boundary conditions

Functionally graded materials(FGMs)are a novel class of composite materials that have attracted significant attention in the field of engineering due to their unique mechanical properties.This study aims to explore the dynamic behaviors of an FGM stepped beam with different boundary conditions based on an efficient solving method.Under the assumptions of the Euler-Bernoulli beam theory,the governing differential equations of an individual FGM beam are derived with Hamilton’s principle and decoupled via the separation-of-variable approach.Then,the free and forced vibrations of the FGM stepped beam are solved with the transfer matrix method(TMM).Two models,i.e.,a three-level FGM stepped beam and a five-level FGM stepped beam,are considered,and their natural frequencies and mode shapes are presented.To demonstrate the validity of the method in this paper,the simulation results by ABAQUS are also given.On this basis,the detailed parametric analyses on the frequencies and dynamic responses of the three-level FGM stepped beam are carried out.The results show the accuracy and efficiency of the TMM.

A Radial Basis Function Method with Improved Accuracy for Fourth Order Boundary Value Problems

Accurately approximating higher order derivatives is an inherently difficult problem. It is shown that a random variable shape parameter strategy can improve the accuracy of approximating higher order derivatives with Radial Basis Function methods. The method is used to solve fourth order boundary value problems. The use and location of ghost points are examined in order to enforce the extra boundary conditions that are necessary to make a fourth-order problem well posed. The use of ghost points versus solving an overdetermined linear system via least squares is studied. For a general fourth-order boundary value problem, the recommended approach is to either use one of two novel sets of ghost centers introduced here or else to use a least squares approach. When using either ghost centers or least squares, the random variable shape parameter strategy results in significantly better accuracy than when a constant shape parameter is used.

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.

An Improved Preisach Distribution Function Identification Method Considering the Reversible Magnetization

This paper presents an identification method of the scalar Preisach model to consider the effect of reversible magnetization in the process of distribution function identification.By reconsidering the identification process by stripping the influence of reversible components from the measurement data,the Preisach distribution function is identified by the pure irreversible components.In this way,the simulation accuracy of both limiting hysteresis loops and the inner internal symmetrical small hysteresis loop is ensured.Furthermore,through a discrete Preisach plane with a hybrid discretization method,the irreversible magnetic flux density components are computed more efficiently through the improved Preisach model.Finally,the proposed method results are compared with the traditional method and the traditional method considering reversible magnetization and validated by the laboratory test for the B30P105 electrical steel by Epstein frame.

Generation of endurance time excitation functions using spectral representation method

In this study,application of the spectral representation method for generation of endurance time excitation functions is introduced.Using this method,the intensifying acceleration time series is generated so that its acceleration response spectrum in any desired time duration is compatible with a time-scaled predefined acceleration response spectrum.For this purpose,simulated stationary acceleration time series is multiplied by the time dependent linear modulation function,then using a simple iterative scheme,it is forced to match a target acceleration response spectrum.It is shown that the generated samples have excellent conformity in low frequency,which is useful for nonlinear endurance time analysis.In the second part of this study,it is shown that this procedure can be extended to generate a set of spatially correlated endurance time excitation functions.This makes it possible to assess the performance of long structures under multi-support seismic excitation using endurance time analysis.

Comprehensive Evaluation of New Maize Varieties for Grain and Fodder Based on Membership Function Method

To screen new maize(Zea mays L.)varieties suitable for food and fodder dual-purpose in Du'an Yao Autonomous County of Guangxi,the agronomic characters,yield and quality indexes of 12 new maize varieties were measured,and the correlation between various indexes were analyzed,and the comprehensive performance of tested varieties was evaluated by membership function method.The results showed that Guidan 671 had the highest grain yield and whole-plant biomass at 10908 and 49965 kg/hm^(2),respectively,and the second was Zhaoyu 215 with a grain yield and whole-plant biomass of 10086 and 47175 kg/hm^(2),respectively.Grain yield was highly significantly positively correlated with ear diameter and 100-grain weight(P<0.01),and significantly correlated with whole-plant biomass,starch content,ear length and grain number per row(P<0.05);and the whole-plant biomass was highly significantly correlated with the number of grains per row(P<0.01),and significantly correlated with starch content,panicle length,plant height and panicle height(P<0.05).The comprehensive performance scores of the tested varieties from high to low were Guidan 671,Zhaoyu 215,Guidan 669,Guidan 6208,Guidan 666,Guidan 6205,Guidan 660,Guidan 6203,Guidan 6206,Guidan 162,Guidan 668 and Guidan 673.According to the values of membership function and combined with various indexes,Guidan 671 and Zhaoyu 215 had good comprehensive performance,and could be used as the first choice for food and fodder dual-purpose maize varieties in Du'an Yao Autonomous County.

Galerkin Method for Numerical Solution of Volterra Integro-Differential Equations with Certain Orthogonal Basis Function

This paper concerns the implementation of the orthogonal polynomials using the Galerkin method for solving Volterra integro-differential and Fredholm integro-differential equations. The constructed orthogonal polynomials are used as basis functions in the assumed solution employed. Numerical examples for some selected problems are provided and the results obtained show that the Galerkin method with orthogonal polynomials as basis functions performed creditably well in terms of absolute errors obtained.

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.

Monte Carlo method for evaluation of surface emission rate measurement uncertainty

The aim of this study is to evaluate the uncertainty of 2πα and 2πβ surface emission rates using the windowless multiwire proportional counter method.This study used the Monte Carlo method (MCM) to validate the conventional Guide to the Expression of Uncertainty in Measurement (GUM) method.A dead time measurement model for the two-source method was established based on the characteristics of a single-channel measurement system,and the voltage threshold correction factor measurement function was indirectly obtained by fitting the threshold correction curve.The uncertainty in the surface emission rate was calculated using the GUM method and the law of propagation of uncertainty.The MCM provided clear definitions for each input quantity and its uncertainty distribution,and the simulation training was realized with a complete and complex mathematical model.The results of the surface emission rate uncertainty evaluation for four radioactive plane sources using both methods showed the uncertainty’s consistency E_(n)<0.070 for the comparison of each source,and the uncertainty results of the GUM were all lower than those of the MCM.However,the MCM has a more objective evaluation process and can serve as a validation tool for GUM results.

FROM WAVE FUNCTIONS TO TAU-FUNCTIONS FOR THE VOLTERRA LATTICE HIERARCHY

For an arbitrary solution to the Volterra lattice hierarchy,the logarithmic derivatives of the tau-function of the solution can be computed by the matrix-resolvent method.In this paper,we define a pair of wave functions of the solution and use them to give an expression of the matrix resolvent;based on this we obtain a new formula for the k-point functions for the Volterra lattice hierarchy in terms of wave functions.As an application,we give an explicit formula of k-point functions for the even GUE(Gaussian Unitary Ensemble)correlators.

Parametric resonance of axially functionally graded pipes conveying pulsating fluid

Based on the generalized Hamilton's principle,the nonlinear governing equation of an axially functionally graded(AFG)pipe is established.The non-trivial equilibrium configuration is superposed by the modal functions of a simply supported beam.Via the direct multi-scale method,the response and stability boundary to the pulsating fluid velocity are solved analytically and verified by the differential quadrature element method(DQEM).The influence of Young's modulus gradient on the parametric resonance is investigated in the subcritical and supercritical regions.In general,the pipe in the supercritical region is more sensitive to the pulsating excitation.The nonlinearity changes from hard to soft,and the non-trivial equilibrium configuration introduces more frequency components to the vibration.Besides,the increasing Young's modulus gradient improves the critical pulsating flow velocity of the parametric resonance,and further enhances the stability of the system.In addition,when the temperature increases along the axial direction,reducing the gradient parameter can enhance the response asymmetry.This work further complements the theoretical analysis of pipes conveying pulsating fluid.

Approximation Properties of Vectorial Exponential Functions

This contribution is dedicated to the celebration of Rémi Abgrall’s accomplishments in Applied Mathematics and Scientific Computing during the conference“Essentially Hyperbolic Problems:Unconventional Numerics,and Applications”.With respect to classical Finite Elements Methods,Trefftz methods are unconventional methods because of the way the basis functions are generated.Trefftz discontinuous Galerkin(TDG)methods have recently shown potential for numerical approximation of transport equations[6,26]with vectorial exponential modes.This paper focuses on a proof of the approximation properties of these exponential solutions.We show that vectorial exponential functions can achieve high order convergence.The fundamental part of the proof consists in proving that a certain rectangular matrix has maximal rank.

Chebyshev polynomial-based Ritz method for thermal buckling and free vibration behaviors of metal foam beams

This study presents the Chebyshev polynomials-based Ritz method to examine the thermal buckling and free vibration characteristics of metal foam beams.The analyses include three models for porosity distribution and two scenarios for thermal distribution.The material properties are assessed under two conditions,i.e.,temperature dependence and temperature independence.The theoretical framework for the beams is based on the higher-order shear deformation theory,which incorporates shear deformations with higher-order polynomials.The governing equations are established from the Lagrange equations,and the beam displacement fields are approximated by the Chebyshev polynomials.Numerical simulations are performed to evaluate the effects of thermal load,slenderness,boundary condition(BC),and porosity distribution on the buckling and vibration behaviors of metal foam beams.The findings highlight the significant influence of temperature-dependent(TD)material properties on metal foam beams'buckling and vibration responses.

Two-Stream Approximation to the Radiative Transfer Equation:A New Improvement and Comparative Accuracy with Existing Methods

Mathematical modeling of the interaction between solar radiation and the Earth's atmosphere is formalized by the radiative transfer equation(RTE), whose resolution calls for two-stream approximations among other methods. This paper proposes a new two-stream approximation of the RTE with the development of the phase function and the intensity into a third-order series of Legendre polynomials. This new approach, which adds one more term in the expression of the intensity and the phase function, allows in the conditions of a plane parallel atmosphere a new mathematical formulation of γparameters. It is then compared to the Eddington, Hemispheric Constant, Quadrature, Combined Delta Function and Modified Eddington, and second-order approximation methods with reference to the Discrete Ordinate(Disort) method(δ –128 streams), considered as the most precise. This work also determines the conversion function of the proposed New Method using the fundamental definition of two-stream approximation(F-TSA) developed in a previous work. Notably,New Method has generally better precision compared to the second-order approximation and Hemispheric Constant methods. Compared to the Quadrature and Eddington methods, New Method shows very good precision for wide domains of the zenith angle μ 0, but tends to deviate from the Disort method with the zenith angle, especially for high values of optical thickness. In spite of this divergence in reflectance for high values of optical thickness, very strong correlation with the Disort method(R ≈ 1) was obtained for most cases of optical thickness in this study. An analysis of the Legendre polynomial series for simple functions shows that the high precision is due to the fact that the approximated functions ameliorate the accuracy when the order of approximation increases, although it has been proven that there is a limit order depending on the function from which the precision is lost. This observation indicates that increasing the order of approximation of the phase function of the RTE leads to a better precision in flux calculations. However, this approach may be limited to a certain order that has not been studied in this paper.

Exact solution for thermal vibration of multi-directional functionally graded porous plates submerged in fluid medium

An analytical method for analyzing the thermal vibration of multi-directional functionally graded porous rectangular plates in fluid media with novel porosity patterns is developed in this study.Mechanical properties of MFG porous plates change according to the length,width,and thickness directions for various materials and the porosity distribution which can be widely applied in many fields of engineering and defence technology.Especially,new porous rules that depend on spatial coordinates and grading indexes are proposed in the present work.Applying Hamilton's principle and the refined higher-order shear deformation plate theory,the governing equation of motion of an MFG porous rectangular plate in a fluid medium(the fluid-plate system)is obtained.The fluid velocity potential is derived from the boundary conditions of the fluid-plate system and is used to compute the extra mass.The GalerkinVlasov solution is used to solve and give natural frequencies of MFG porous plates with various boundary conditions in a fluid medium.The validity and reliability of the suggested method are confirmed by comparing numerical results of the present work with those from available works in the literature.The effects of different parameters on the thermal vibration response of MFG porous rectangular plates are studied in detail.These findings demonstrate that the behavior of the structure within a liquid medium differs significantly from that within a vacuum medium.Thereby,they offer appropriate operational approaches for the structure when employed in various mediums.

Highly Accurate Golden Section Search Algorithms and Fictitious Time Integration Method for Solving Nonlinear Eigenvalue Problems

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.

Free vibration and buckling analysis of polymeric composite beams reinforced by functionally graded bamboo fbers

Natural fibers have been extensively researched as reinforcement materials in polymers on account of their environmental and economic advantages in comparison with synthetic fibers in the recent years.Bamboo fibers are renowned for their good mechanical properties,abundance,and short cycle growth.As beams are one of the fundamental structural components and are susceptible to mechanical loads in engineering applications,this paper performs a study on the free vibration and buckling responses of bamboo fiber reinforced composite(BFRC)beams on the elastic foundation.Three different functionally graded(FG)layouts and a uniform one are the considered distributions for unidirectional long bamboo fibers across the thickness.The elastic properties of the composite are determined with the law of mixture.Employing Hamilton’s principle,the governing equations of motion are obtained.The generalized differential quadrature method(GDQM)is then applied to the equations to obtain the results.The achieved outcomes exhibit that the natural frequency and buckling load values vary as the fiber volume fractions and distributions,elastic foundation stiffness values,and boundary conditions(BCs)and slenderness ratio of the beam change.Furthermore,a comparative study is conducted between the derived analysis outcomes for BFRC and homogenous polymer beams to examine the effectiveness of bamboo fibers as reinforcement materials,demonstrating the significant enhancements in both vibration and buckling responses,with the exception of natural frequencies for cantilever beams on the Pasternak foundation with the FG-◇fiber distribution.Eventually,the obtained analysis results of BFRC beams are also compared with those for carbon nanotube reinforced composite(CNTRC)beams found in the literature,indicating that the buckling loads and natural frequencies of BFRC beams are lower than those of CNTRC beams.