Search results for: electron-repulsion integrals

Authors: Hussain Al-Qassem

Abstract:

In this paper we study the boundedness properties of certain oscillatory integrals with polynomial phase. We obtain sharp estimates for these oscillatory integrals. By the virtue of these estimates and extrapolation we obtain Lp boundedness for these oscillatory integrals under rather weak size conditions on the kernel function.

Keywords: Fourier transform, oscillatory integrals, Orlicz spaces, Block spaces, Extrapolation, Lp boundedness.

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Authors: M. Reni Sagayaraj, S. Anand Gnana Selvam, R. Reynald Susainathan

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We analyze stochastic integrals associated with a mutation process. To be specific, we describe the cell population process and derive the differential equations for the joint generating functions for the number of mutants and their integrals in generating functions and their applications. We obtain first-order moments of the processes of the two-way mutation process in first-order moment structure of X (t) and Y (t) and the second-order moments of a one-way mutation process. In this paper, we obtain the limiting behaviour of the integrals in limiting distributions of X (t) and Y (t).

Keywords: Stochastic integrals, single–server queue model, catastrophes, busy period.

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Authors: H. M. Al-Qassem

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We obtain appropriate sharp estimates for rough oscillatory integrals. Our results represent significant improvements as well as natural extensions of what was known previously.

Keywords: Oscillatory singular integral, Rough kernel, Singular integral, L^{p} boundedness.

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Authors: Manoj Singh, Mumtaz Ahmad Khan, Abdul Hakim Khan

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The investigation in the present paper is to obtain certain types of relations for the well known hypergeometric functions by employing the technique of fractional derivative and integral.

Keywords: Fractional Derivatives and Integrals, Hypergeometric functions.

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Authors: Nishant Rodrigues, Nicole Spanedda, Chilukuri K. Mohan, Arindam Chakraborty

Abstract:

A crucial objective in quantum chemistry is the computation of the energy levels of chemical systems. This task requires electron-repulsion integrals as inputs and the steep computational cost of evaluating these integrals poses a major numerical challenge in efficient implementation of quantum chemical software. This work presents a moment-based machine learning approach for the efficient evaluation of electron-repulsion integrals. These integrals were approximated using linear combinations of a small number of moments. Machine learning algorithms were applied to estimate the coefficients in the linear combination. A random forest approach was used to identify promising features using a recursive feature elimination approach, which performed best for learning the sign of each coefficient, but not the magnitude. A neural network with two hidden layers was then used to learn the coefficient magnitudes, along with an iterative feature masking approach to perform input vector compression, identifying a small subset of orbitals whose coefficients are sufficient for the quantum state energy computation. Finally, a small ensemble of neural networks (with a median rule for decision fusion) was shown to improve results when compared to a single network.

Keywords: Quantum energy calculations, atomic orbitals, electron-repulsion integrals, ensemble machine learning, random forests, neural networks, feature extraction.

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Authors: J. P. Dubois

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Pulse code modulation is a widespread technique in digital communication with significant impact on existing modern and proposed future communication technologies. Its widespread utilization is due to its simplicity and attractive spectral characteristics. In this paper, we present a new approach to the spectral analysis of PCM signals using Riemann-Stieltjes integrals, which is very accurate for high bit rates. This approach can serve as a model for similar spectral analysis of other competing modulation schemes.

Keywords: Coding, discrete Fourier, power spectral density, pulse code modulation, Riemann-Stieltjes integrals.

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Authors: Shu-Xin Miao

Abstract:

In this paper, the Gaussian type quadrature rules for fuzzy functions are discussed. The errors representation and convergence theorems are given. Moreover, four kinds of Gaussian type quadrature rules with error terms for approximate of fuzzy integrals are presented. The present paper complements the theoretical results of the paper by T. Allahviranloo and M. Otadi [T. Allahviranloo, M. Otadi, Gaussian quadratures for approximate of fuzzy integrals, Applied Mathematics and Computation 170 (2005) 874-885]. The obtained results are illustrated by solving some numerical examples.

Keywords: Guassian quadrature rules, fuzzy number, fuzzy integral, fuzzy solution.

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Authors: Ali Shojaei-Fard

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In this paper we consider quantum motion integrals depended on the algebraic reconstruction of BPHZ method for perturbative renormalization in two different procedures. Then based on Bogoliubov character and Baker-Campbell-Hausdorff (BCH) formula, we show that how motion integral condition on components of Birkhoff factorization of a Feynman rules character on Connes- Kreimer Hopf algebra of rooted trees can determine a family of fixed point equations.

Keywords: Birkhoff Factorization, Connes-Kreimer Hopf Algebra of Rooted Trees, Integral Renormalization, Lax Pair Equation, Rota- Baxter Algebras.

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Authors: Artion Kashuri, Rozana Liko

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In this paper, some generalization integral inequalities of Hermite–Hadamard type for functions whose derivatives are s–convex in modulus are given by using k–fractional integrals. Some applications to special means are obtained as well. Some known versions are recovered as special cases from our results. We note that our inequalities can be viewed as new refinements of the previous results. Finally, our results have a deep connection with various fractional integral operators and interested readers can find new interesting results using our idea and technique as well.

Keywords: Hermite–Hadamard’s inequalities, k–Riemann–Liouville fractional integral, H¨older’s inequality, Special means.

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Authors: B. I. Yun

Abstract:

A dual-reciprocity boundary element method is presented for the numerical solution of a class of axisymmetric elastodynamic problems. The domain integrals that arise in the integrodifferential formulation are converted to line integrals by using the dual-reciprocity method together suitably constructed interpolating functions. The second order time derivatives of the displacement in the governing partial differential equations are suppressed by using Laplace transformation. In the Laplace transform domain, the problem under consideration is eventually reduced to solving a system of linear algebraic equations. Once the linear algebraic equations are solved, the displacement and stress fields in the physical domain can be recovered by using a numerical technique for inverting Laplace transforms.

Keywords: Axisymmetric elasticity, boundary element method, dual-reciprocity method, Laplace transform.

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Authors: D. Mehdizadeh, M. Rahimian, M. Eskandari-Ghadi

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This article is concerned with the determination of the static interaction of a vertically loaded rigid circular disc embedded at the interface of a horizontal layer sandwiched in between two different transversely isotropic half-spaces called as tri-material full-space. The axes of symmetry of different regions are assumed to be normal to the horizontal interfaces and parallel to the movement direction. With the use of a potential function method, and by implementing Hankel integral transforms in the radial direction, the government partial differential equation for the solely scalar potential function is transformed to an ordinary 4th order differential equation, and the mixed boundary conditions are transformed into a pair of integral equations called dual integral equations, which can be reduced to a Fredholm integral equation of the second kind, which is solved analytically. Then, the displacements and stresses are given in the form of improper line integrals, which is due to inverse Hankel integral transforms. It is shown that the present solutions are in exact agreement with the existing solutions for a homogeneous full-space with transversely isotropic material. To confirm the accuracy of the numerical evaluation of the integrals involved, the numerical results are compared with the solutions exists for the homogeneous full-space. Then, some different cases with different degrees of material anisotropy are compared to portray the effect of degree of anisotropy.

 

Keywords: Transversely isotropic, rigid disc, elasticity, dual integral equations, tri-material full-space.

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Authors: Rudolf Csikja, Janos Toth

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Methods to detect and localize time singularities of polynomial and quasi-polynomial ordinary differential equations are systematically presented and developed. They are applied to examples taken form different fields of applications and they are also compared to better known methods such as those based on the existence of linear first integrals or Lyapunov functions.

Keywords: blow up, finite escape time, polynomial ODE, singularity, Lotka–Volterra equation, Painleve analysis, Ψ-series, global existence

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Authors: A. S. Issa, S. K. Q. AL-Omari

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In this paper, we investigate certain spaces of generalized functions for the Fourier and Fourier type integral transforms. We discuss convolution theorems and establish certain spaces of distributions for the considered integrals. The new Fourier type integral is well-defined, linear, one-to-one and continuous with respect to certain types of convergences. Many properties and an inverse problem are also discussed in some details.

Keywords: Fourier type integral, Fourier integral, generalized quotient, Boehmian, distribution.

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Authors: Chahid K. Ghaddar

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The spreadsheet engine is exploited via a non-conventional mechanism to enable novel worksheet solver functions for computational calculus. The solver functions bypass inherent restrictions on built-in math and user defined functions by taking variable formulas as a new type of argument while retaining purity and recursion properties. The enabling mechanism permits integration of numerical algorithms into worksheet functions for solving virtually any computational problem that can be modelled by formulas and variables. Several examples are presented for computing integrals, derivatives, and systems of deferential-algebraic equations. Incorporation of the worksheet solver functions with the ubiquitous spreadsheet extend the utility of the latter as a powerful tool for computational mathematics.

Keywords: Calculus functions, nonlinear systems, differential algebraic equations, solvers, spreadsheet.

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Authors: I. Razmi, N. Choupani

Abstract:

The incidence of mechanical fracture of an automobile piston rings prompted development of fracture analysis method on this case. The three rings (two compression rings and one oil ring) were smashed into several parts during the power-test (after manufacturing the engine) causing piston and liner to be damaged. The radial and oblique cracking happened on the failed piston rings. The aim of the fracture mechanics simulations presented in this paper was the calculation of particular effective fracture mechanics parameters, such as J-integrals and stress intensity factors. Crack propagation angles were calculated as well. Two-dimensional fracture analysis of the first compression ring has been developed in this paper using ABAQUS CAE6.5-1 software. Moreover, SEM fractography was developed on fracture surfaces and is discussed in this paper. Results of numerical calculations constitute the basis for further research on real object.

Keywords: Compression piston ring, Crack, Fracture mechanics, SEM fractography.

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Authors: Ahmed H. Amer, A. Amar, Sh. Hamada, I. I. Bondouk

Abstract:

Elastic scattering of Protons and deuterons from ¹¹B nuclei at different p, d energies have been analyzed within the framework of optical model code (ECIS88). The elastic scattering of ³He+¹¹B nuclear system at different ³He energies have been analyzed using double folding model code (FRESCO). The real potential obtained from the folding model was supplemented by a phenomenological imaginary potential, and during the fitting process the real potential was normalized and the imaginary potential optimized. Volumetric integrals of the real and imaginary potential depths (J_R, J_W) have been calculated for ³He+¹¹B system. The agreement between the experimental data and the theoretical calculations in the whole angular range is fairly good. Normalization factor N_r is calculated in the range between 0.70 and 1.236.

Keywords: Elastic scattering, optical model parameters, double folding model, nuclear density distribution.

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Authors: Kazem Ghanbari, Yousef Gholami

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This paper deals with study about fractional order impulsive Hamiltonian systems and fractional impulsive Sturm-Liouville type problems derived from these systems. The main purpose of this paper devotes to obtain so called Lyapunov type inequalities for mentioned problems. Also, in view point on applicability of obtained inequalities, some qualitative properties such as stability, disconjugacy, nonexistence and oscillatory behaviour of fractional Hamiltonian systems and fractional Sturm-Liouville type problems under impulsive conditions will be derived. At the end, we want to point out that for studying fractional order Hamiltonian systems, we will apply recently introduced fractional Conformable operators.

Keywords: Fractional derivatives and integrals, Hamiltonian system, Lyapunov type inequalities, stability, disconjugacy.

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Authors: U.K. Saha, L.K. Arora

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The multiindex Mittag-Leffler (M-L) function and the multiindex Dzrbashjan-Gelfond-Leontiev (D-G-L) differentiation and integration play a very pivotal role in the theory and applications of generalized fractional calculus. The object of this paper is to investigate the relations that exist between the Riemann-Liouville fractional calculus and multiindex Dzrbashjan-Gelfond-Leontiev differentiation and integration with multiindex Mittag-Leffler function.

Keywords: Multiindex Mittag-Leffler function, Multiindex Dzrbashjan-Gelfond-Leontiev differentiation and integration, Riemann-Liouville fractional integrals and derivatives.

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Authors: A. Maghari, V. H. Maleki

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In this paper, we present a quantum statistical mechanical formulation from our recently analytical expressions for partial-wave transition matrix of a three-particle system. We report the quantum reactive cross sections for three-body scattering processes 1+(2,3)→1+(2,3) as well as recombination 1+(2,3)→1+(3,1) between one atom and a weakly-bound dimer. The analytical expressions of three-particle transition matrices and their corresponding cross-sections were obtained from the threedimensional Faddeev equations subjected to the rank-two non-local separable potentials of the generalized Yamaguchi form. The equilibrium quantum statistical mechanical properties such partition function and equation of state as well as non-equilibrium quantum statistical properties such as transport cross-sections and their corresponding transport collision integrals were formulated analytically. This leads to obtain the transport properties, such as viscosity and diffusion coefficient of a moderate dense gas.

Keywords: Statistical mechanics, Nonlocal separable potential, three-body interaction, Faddeev equations.

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Authors: Ahmed H. Amer, A. Amar, Sh. Hamada, I. I. Bondouk, F. A. El-Hussiny

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Elastic scattering of α-particles from 9Be and 11B nuclei at different alpha energies have been analyzed. Optical model parameters (OMPs) of α-particles elastic scattering by these nuclei at different energies have been obtained. In the present calculations, the real part of the optical potential are derived by folding of nucleonnucleon (NN) interaction into nuclear matter density distribution of the projectile and target nuclei using computer code FRESCO. A density-dependent version of the M3Y interaction (CDM3Y6), which is based on the G-matrix elements of the Paris NN potential, has been used. Volumetric integrals of the real and imaginary potential depth (JR, JW) have been calculated and found to be energy dependent. Good agreement between the experimental data and the theoretical predictions in the whole angular range. In double folding (DF) calculations, the obtained normalization coefficient Nr is in the range 0.70–1.32.

Keywords: Elastic scattering of α-particles, optical model parameters, double folding model, nucleon-nucleon interaction.

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Authors: Fethi Soltani, Adel Almarashi, Idir Mechai

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Tikhonov regularization and reproducing kernels are the most popular approaches to solve ill-posed problems in computational mathematics and applications. And the Fourier multiplier operators are an essential tool to extend some known linear transforms in Euclidean Fourier analysis, as: Weierstrass transform, Poisson integral, Hilbert transform, Riesz transforms, Bochner-Riesz mean operators, partial Fourier integral, Riesz potential, Bessel potential, etc. Using the theory of reproducing kernels, we construct a simple and efficient representations for some class of Fourier multiplier operators Tm on the Paley-Wiener space Hh. In addition, we give an error estimate formula for the approximation and obtain some convergence results as the parameters and the independent variables approaches zero. Furthermore, using numerical quadrature integration rules to compute single and multiple integrals, we give numerical examples and we write explicitly the extremal function and the corresponding Fourier multiplier operators.

Keywords: Fourier multiplier operators, Gauss-Kronrod method of integration, Paley-Wiener space, Tikhonov regularization.

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Authors: Yingjie Zhang, Ming Li, Ying Zhang, Jing Zhang, Zuolei Hu

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In the actual start-up process of DC motors, the DC drive system often faces a conflict between energy consumption and acceleration performance. To resolve the conflict, this paper proposes a comprehensive performance index that energy consumption index is added on the basis of classical control performance index in the DC motor starting process. Taking the comprehensive performance index as the cost function, particle swarm optimization algorithm is designed to optimize the comprehensive performance. Then it conducts simulations on the optimization of the comprehensive performance of the DC motor on condition that the weight coefficient of the energy consumption index should be properly designed. The simulation results show that as the weight of energy consumption increased, the energy efficiency was significantly improved at the expense of a slight sacrifice of fastness indicators with the comprehensive performance index method. The energy efficiency was increased from 63.18% to 68.48% and the response time reduced from 0.2875s to 0.1736s simultaneously compared with traditional proportion integrals differential controller in energy saving.

Keywords: Comprehensive performance index, energy consumption, acceleration performance, particle swarm optimal control.

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Authors: Oladeinde Mobolaji Humphrey, Akpobi John

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A mathematical model for the hydrodynamic lubrication of parabolic slider bearings with couple stress lubricants is presented. A numerical solution for the mathematical model using finite element scheme is obtained using three nodes isoparametric quadratic elements. Stiffness integrals obtained from the weak form of the governing equations were solved using Gauss Quadrature to obtain a finite number of stiffness matrices. The global system of equations was obtained for the bearing and solved using Gauss Seidel iterative scheme. The converged pressure solution was used to obtain the load capacity of the bearing. Parametric studies were carried out and it was shown that the effect of couple stresses and profile parameter are to increase the load carrying capacity of the parabolic slider bearing. Numerical experiments reveal that the magnitude of the profile parameter at which maximum load is obtained increases with decrease in couple stress parameter. The results are presented in graphical form.

Keywords: Finite element, numerical, parabolic slider.

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Authors: Abdulrahman Abdulrahman

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A side weir is a hydraulic structure set into the side of a channel. This structure is used for water level control in channels, to divert flow from a main channel into a side channel when the water level in the main channel exceeds a specific limit and as storm overflows from urban sewerage system. Computation of water surface over the side weirs is essential to determine the flow rate of the side weir. Analytical solutions for water surface profile along rectangular side weir are available only for the special cases of rectangular and trapezoidal channels considering constant specific energy. In this paper, a rectangular side weir located in a combined (trapezoidal with exponential) channel was considered. Expanding binominal series of integer and fraction powers and the using of reduction formula of cosine function integrals, a general analytical formula was obtained for water surface profile along a side weir in a combined (trapezoidal with exponential) channel. Since triangular, rectangular, trapezoidal and parabolic cross-sections are special cases of the combined cross section, the derived formula, is applicable to triangular, rectangular, trapezoidal cross-sections as analytical solution and semi-analytical solution to parabolic cross-section with maximum relative error smaller than 0.76%. The proposed solution should be a useful engineering tool for the evaluation and design of side weirs in open channel.

Keywords: Analytical solution, combined channel, exponential channel, side weirs, trapezoidal channel, water surface profile.

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Authors: Luiz G. Véras, Felipe L. Medeiros, Lamartine F. Guimarães

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This work approaches the automatic planning of paths for Unmanned Aerial Vehicles (UAVs) through the application of the Rapidly Exploring Random Tree Star-Smart (RRT*-Smart) algorithm. RRT*-Smart is a sampling process of positions of a navigation environment through a tree-type graph. The algorithm consists of randomly expanding a tree from an initial position (root node) until one of its branches reaches the final position of the path to be planned. The algorithm ensures the planning of the shortest path, considering the number of iterations tending to infinity. When a new node is inserted into the tree, each neighbor node of the new node is connected to it, if and only if the extension of the path between the root node and that neighbor node, with this new connection, is less than the current extension of the path between those two nodes. RRT*-smart uses an intelligent sampling strategy to plan less extensive routes by spending a smaller number of iterations. This strategy is based on the creation of samples/nodes near to the convex vertices of the navigation environment obstacles. The planned paths are smoothed through the application of the method called quintic pythagorean hodograph curves. The smoothing process converts a route into a dynamically-viable one based on the kinematic constraints of the vehicle. This smoothing method models the hodograph components of a curve with polynomials that obey the Pythagorean Theorem. Its advantage is that the obtained structure allows computation of the curve length in an exact way, without the need for quadratural techniques for the resolution of integrals.

Keywords: Path planning, path smoothing, Pythagorean hodograph curve, RRT*-Smart.

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