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.

A comparison study on structure-function relationship of polysaccharides obtained from sea buckthorn berries using different methods:antioxidant and bile acid-binding capacity

In this study,the structural characters,antioxidant activities and bile acid-binding ability of sea buckthorn polysaccharides(HRPs)obtained by the commonly used hot water(HRP-W),pressurized hot water(HRP-H),ultrasonic(HRP-U),acid(HRP-C)and alkali(HRP-A)assisted extraction methods were investigated.The results demonstrated that extraction methods had significant effects on extraction yield,monosaccharide composition,molecular weight,particle size,triple-helical structure,and surface morphology of HRPs except for the major linkage bands.Thermogravimetric analysis showed that HRP-U with filamentous reticular microstructure exhibited better thermal stability.The HRP-A with the lowest molecular weight and highest arabinose content possessed the best antioxidant activities.Moreover,the rheological analysis indicated that HRPs with higher galacturonic acid content and molecular weight showed higher viscosity and stronger crosslinking network(HRP-C,HRP-W and HRP-U),which exhibited stronger bile acid binding capacity.The present findings provide scientific evidence in the preparation technology of sea buckthorn polysaccharides with good antioxidant and bile acid binding capacity which are related to the structure affected by the extraction methods.

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 non-probabilistic reliability topology optimization method based on aggregation function and matrix multiplication considering buckling response constraints

A non-probabilistic reliability topology optimization method is proposed based on the aggregation function and matrix multiplication.The expression of the geometric stiffness matrix is derived,the finite element linear buckling analysis is conducted,and the sensitivity solution of the linear buckling factor is achieved.For a specific problem in linear buckling topology optimization,a Heaviside projection function based on the exponential smooth growth is developed to eliminate the gray cells.The aggregation function method is used to consider the high-order eigenvalues,so as to obtain continuous sensitivity information and refined structural design.With cyclic matrix programming,a fast topology optimization method that can be used to efficiently obtain the unit assembly and sensitivity solution is conducted.To maximize the buckling load,under the constraint of the given buckling load,two types of topological optimization columns are constructed.The variable density method is used to achieve the topology optimization solution along with the moving asymptote optimization algorithm.The vertex method and the matching point method are used to carry out an uncertainty propagation analysis,and the non-probability reliability topology optimization method considering buckling responses is developed based on the transformation of non-probability reliability indices based on the characteristic distance.Finally,the differences in the structural topology optimization under different reliability degrees are illustrated by examples.

Impacts of Aggregation Methods and Trophospecies Number on the Structure and Function of Marine Food Webs

Aggregation of species with similar ecological properties is one of the effective methods to simplify food web researches.However,species aggregation will affect not only the complexity of modeling process but also the accuracy of models’outputs.Selection of aggregation methods and the number of trophospecies are the keys to study the simplification of food web.In this study,three aggregation methods,including taxonomic aggregation(TA),structural equivalence aggregation(SEA),and self-organizing maps(SOM),were analyzed and compared with the linear inverse model–Markov Chain Monte Carlo(LIM-MCMC)model.Impacts of aggregation methods and trophospecies number on food webs were evaluated based on the robustness and unitless of ecological net-work indices.Results showed that aggregation method of SEA performed better than the other two methods in estimating food web structure and function indices.The effects of aggregation methods were driven by the differences in species aggregation principles,which will alter food web structure and function through the redistribution of energy flow.According to the results of mean absolute percentage error(MAPE)which can be applied to evaluate the accuracy of the model,we found that MAPE in food web indices will increase with the reducing trophospecies number,and MAPE in food web function indices were smaller and more stable than those in food web structure indices.Therefore,trade-off between simplifying food webs and reflecting the status of ecosystem should be con-sidered in food web studies.These findings highlight the importance of aggregation methods and trophospecies number in the analy-sis of food web simplification.This study provided a framework to explore the extent to which food web models are affected by dif-ferent species aggregation,and will provide scientific basis for the construction of food webs.

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.

Combining stochastic density functional theory with deep potential molecular dynamics to study warm dense matter

In traditional finite-temperature Kohn–Sham density functional theory(KSDFT),the partial occupation of a large number of high-energy KS eigenstates restricts the use of first-principles molecular dynamics methods at extremely high temperatures.However,stochastic density functional theory(SDFT)can overcome this limitation.Recently,SDFT and the related mixed stochastic–deterministic density functional theory,based on a plane-wave basis set,have been implemented in the first-principles electronic structure software ABACUS[Q.Liu and M.Chen,Phys.Rev.B 106,125132(2022)].In this study,we combine SDFT with the Born–Oppenheimer molecular dynamics method to investigate systems with temperatures ranging from a few tens of eV to 1000 eV.Importantly,we train machine-learning-based interatomic models using the SDFT data and employ these deep potential models to simulate large-scale systems with long trajectories.Subsequently,we compute and analyze the structural properties,dynamic properties,and transport coefficients of warm dense matter.

The Probability Density Function Related to Shallow Cumulus Entrainment Rate and Its Influencing Factors in a Large-Eddy Simulation

The process of entrainment-mixing between cumulus clouds and the ambient air is important for the development of cumulus clouds.Accurately obtaining the entrainment rate(λ)is particularly important for its parameterization within the overall cumulus parameterization scheme.In this study,an improved bulk-plume method is proposed by solving the equations of two conserved variables simultaneously to calculateλof cumulus clouds in a large-eddy simulation.The results demonstrate that the improved bulk-plume method is more reliable than the traditional bulk-plume method,becauseλ,as calculated from the improved method,falls within the range ofλvalues obtained from the traditional method using different conserved variables.The probability density functions ofλfor all data,different times,and different heights can be well-fitted by a log-normal distribution,which supports the assumed stochastic entrainment process in previous studies.Further analysis demonstrate that the relationship betweenλand the vertical velocity is better than other thermodynamic/dynamical properties;thus,the vertical velocity is recommended as the primary influencing factor for the parameterization ofλin the future.The results of this study enhance the theoretical understanding ofλand its influencing factors and shed new light on the development ofλparameterization.

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.

Drilling-based measuring method for the c-φ parameter of rock and its field application

The technology of drilling tests makes it possible to obtain the strength parameter of rock accurately in situ. In this paper, a new rock cutting analysis model that considers the influence of the rock crushing zone(RCZ) is built. The formula for an ultimate cutting force is established based on the limit equilibrium principle. The relationship between digital drilling parameters(DDP) and the c-φ parameter(DDP-cφ formula, where c refers to the cohesion and φ refers to the internal friction angle) is derived, and the response of drilling parameters and cutting ratio to the strength parameters is analyzed. The drillingbased measuring method for the c-φ parameter of rock is constructed. The laboratory verification test is then completed, and the difference in results between the drilling test and the compression test is less than 6%. On this basis, in-situ rock drilling tests in a traffic tunnel and a coal mine roadway are carried out, and the strength parameters of the surrounding rock are effectively tested. The average difference ratio of the results is less than 11%, which verifies the effectiveness of the proposed method for obtaining the strength parameters based on digital drilling. This study provides methodological support for field testing of rock strength parameters.

Assessment of the 2 Conventional Physiotherapy Sessions Alone versus One Session Associated to Kabat’s Method in the Rehabilitation of Buruli Ulcer Patients (PUB), with Functional Limitations in the District Hospital of Akonolinga, Cameroon

Buruli ulcer (BU) is a chronic, indolent necrotizing disease of the skin and underlying tissues caused by Mycobacterium ulcerans, which may result in functional disability. This disease is the third most frequent infection after leprosy and tuberculosis caused by a mycobacterium. The main objective of this study was to determine comparative effectiveness of conventional physiotherapy alone to its association with Kabat’s method in the management of post-Buruli ulcer functional limitations. This was an interventional randomized, comparative and prospective study. It took place at the district hospital of Akonolinga from the 12th June to 12th September 2016. The study was included, post-Buruli ulcer patients who matched the eligibility criteria, were under treatment in the physiotherapy unit, and who accepted to participate in our study. A questionnaire on the socio-demographic profile of participants, the ulcer localization, the limitation stage, previous medical history and functional mobility assessment scale was administered to the subjects before and after the intervention which lasted for twelve weeks. We had 2 groups: the case group received association of Kabat technique to conventional physiotherapy and the control group received conventional physiotherapy alone. We had 22 patients, 11 patients for the experimental group, 11 patients for the control group. The mean age was 26.18 years, 54.5% of female participation, 68.2% of leg localization, 59.1% patients with severe limitations of functional mobility, and preference for traditional medication 95.5%. After evaluation of efficiency, we concluded that there was no statistically significant difference between the two treatment protocols. Further studies with larger sample size are recommended.

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.

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.

Byte-Level Function-Associated Method for Malware Detection

The byte stream is widely used in malware detection due to its independence of reverse engineering.However,existing methods based on the byte stream implement an indiscriminate feature extraction strategy,which ignores the byte function difference in different segments and fails to achieve targeted feature extraction for various byte semantic representation modes,resulting in byte semantic confusion.To address this issue,an enhanced adversarial byte function associated method for malware backdoor attack is proposed in this paper by categorizing various function bytes into three functions involving structure,code,and data.The Minhash algorithm,grayscale mapping,and state transition probability statistics are then used to capture byte semantics from the perspectives of text signature,spatial structure,and statistical aspects,respectively,to increase the accuracy of byte semantic representation.Finally,the three-channel malware feature image is constructed based on different function byte semantics,and a convolutional neural network is applied for detection.Experiments on multiple data sets from 2018 to 2021 show that the method can effectively combine byte functions to achieve targeted feature extraction,avoid byte semantic confusion,and improve the accuracy of malware detection.

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.