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101.
This paper is concerned with the solution of nonlinear algebraic systems of equations. For this problem, we suggest new methods, which are combinations of the nonlinear ABS methods and quasi-Newton methods. Extensive numerical experiments compare particular algorithms and show the efficiency of the proposed methods.The authors are grateful to Professors C. G. Broyden and E. Spedicato for many helpful discussions.  相似文献   
102.
On a quadrature formula of Micchelli and Rivlin   总被引:4,自引:0,他引:4  
Micchelli and Rivlin (1972) obtained a quadrature formula of highest algebraic degree of precision for the Fourier-Chebyshev coefficients An(f), which is based on the divided differences of f′ at the zeros of the Chebyshev polynomial Tn(x). We give here a simple approach to questions of this type, which applies to the coefficients in arbitrary orthogonal expansion of f. As an auxiliary result we obtain a new interpolation formula and a new representation of the Turán quadrature formula.  相似文献   
103.
Two existing function-space quasi-Newton algorithms, the Davidon algorithm and the projected gradient algorithm, are modified so that they may handle directly control-variable inequality constraints. A third quasi-Newton-type algorithm, developed by Broyden, is extended to optimal control problems. The Broyden algorithm is further modified so that it may handle directly control-variable inequality constraints. From a computational viewpoint, dyadic operator implementation of quasi-Newton methods is shown to be superior to the integral kernel representation. The quasi-Newton methods, along with the steepest descent method and two conjugate gradient algorithms, are simulated on three relatively simple (yet representative) bounded control problems, two of which possess singular subarcs. Overall, the Broyden algorithm was found to be superior. The most notable result of the simulations was the clear superiority of the Broyden and Davidon algorithms in producing a sharp singular control subarc.This research was supported by the National Science Foundation under Grant Nos. GK-30115 and ENG 74-21618 and by the National Aeronautics and Space Administration under Contract No. NAS 9-12872.  相似文献   
104.
We discuss the construction of an explicit inversion of the Penrose transform with the focus on connections with the Radon transform, multi-dimensional residues and the Cauchy–Fantappie integral formula following to results [1], [2]. The focus is on the new representation (M) of the inverse Penrose transform as a residue. The proof of this formula can be extracted from [1]. This proof includes an explicit computation of this residue (D). In this formula not the exact values of all coefficients but the existence of a differential operator, inverting the Penrose transform (we call this Leibnitz–Newton’s phenomenon) is important. It is similar to local inversion formulas in integral geometry.  相似文献   
105.
研究了二维无关联四次振子系统,有理环面上积分Hamiltonian运动方程给出了系统一系列周期轨道和经典物理量,使用半经典近似下的Berry-Tabor求迹公式,得到了半经典的态密度.应用Fourier变换分析了每条周期轨道对态密度的贡献,并与量子态密度的Fourier变换结果比较证实了半经典求迹公式的有效性.  相似文献   
106.
The multiplicities a of simple modules L in the composition series of Kac modules V lambda for the Lie superalgebra (m/n ) were described by Serganova, leading to her solution of the character problem for (m/n ). In Serganova's algorithm all with nonzero a are determined for a given this algorithm, turns out to be rather complicated. In this Letter, a simple rule is conjectured to find all nonzero a for any given weight . In particular, we claim that for an r-fold atypical weight there are 2r distinct weights such that a = 1, and a = 0 for all other weights . Some related properties on the multiplicities a are proved, and arguments in favour of our main conjecture are given. Finally, an extension of the conjecture describing the inverse of the matrix of Kazhdan–Lusztig polynomials is discussed.  相似文献   
107.
    
Compound annotation using MS/MS data is the major bottleneck in interpretation of mass spectrometry data during non-targeted screening and suspect screening exposomics studies. Apart from compound identification using available databases or mass spectral libraries, the true challenge comes when completely new compounds have to be identified. Along with recent advances in MS instrumentation that set grounds to a new revolutionary age in environmental exposomics, a multitude of cheminformatics annotation approaches has been developed. Herein, we review the basic principles of the cutting-edge cheminformatics MS-based approaches employed in eco-exposome annotation.We give a solid background discussing the eco-exposome concept in relation to the advances in MS instrumentation, and define the three crucial cheminformatics tasks used in the eco-exposome annotation: molecular formula assignment, compound prioritization and compound annotation. The basic principles of compound annotation are discussed, which are based on three approaches of utilizing structural information inherent to MS data. These involve direct, indirect and joint annotation approaches. We assess their performance through the ability to annotate eco-exposome constituents. We discuss future perspectives and give directions to new annotation strategies and performance evaluation protocols aiming to solve current issues hampering the incorporation of cheminformatics annotation approaches in regular eco-exposome annotation workflows.  相似文献   
108.
    
We revisit the derivation of the microscopic stress, linking the statistical mechanics of particle systems and continuum mechanics. The starting point in our geometric derivation is the Doyle–Ericksen formula, which states that the Cauchy stress tensor is the derivative of the free-energy with respect to the ambient metric tensor and which follows from a covariance argument. Thus, our approach to define the microscopic stress tensor does not rely on the statement of balance of linear momentum as in the classical Irving–Kirkwood–Noll approach. Nevertheless, the resulting stress tensor satisfies balance of linear and angular momentum. Furthermore, our approach removes the ambiguity in the definition of the microscopic stress in the presence of multibody interactions by naturally suggesting a canonical and physically motivated force decomposition into pairwise terms, a key ingredient in this theory. As a result, our approach provides objective expressions to compute a microscopic stress for a system in equilibrium and for force-fields expanded into multibody interactions of arbitrarily high order. We illustrate the proposed methodology with molecular dynamics simulations of a fibrous protein using a force-field involving up to 5-body interactions.  相似文献   
109.
    
The paper contains an analysis of a two‐dimensional equilibrium problem for an elastic body with a thin elastic inclusion. The thin elastic inclusion is modeled within the framework of Timoshenko beam theory. There is a crack on the interface between two media, displacements of the opposite crack faces are constrained with nonpenetration conditions. We derive the Griffith formula, which gives the first derivative of the energy functional with respect to the crack length. It is proved that the formula for the derivative can be represented as a path‐independent integral along a smooth curve surrounding the crack tip. The invariant integral consists of a regular part and a singular part and is an analogue of the classical Eshelby–Cherepanov–Rice J‐integral.  相似文献   
110.
    
A new method for the quantitative phase analysis of multi‐component polycrystalline materials using the X‐ray powder diffraction technique is proposed. A formula for calculating weight fractions of individual crystalline phases has been derived from the intensity formula for powder diffraction in Bragg–Brentano geometry. The integrated intensity of a diffraction line is proportional to the volume fraction of a relevant crystalline phase in an irradiated sample, and the volume fraction, when it is multiplied with the chemical formula weight, can be related to the weight fraction. The structure‐factor‐related quantity in the intensity formula, when it is summed in an adequate 2θ range, can be replaced with the sum of squared numbers of electrons belonging to composing atoms in the chemical formula. Unit‐cell volumes and the number of chemical formula units are all cancelled out in the formula. Therefore, the formula requires only single‐measurement integrated intensity datasets for the individual phases and their chemical compositions. No standard reference material, reference intensity ratio or crystal structure parameter is required. A new procedure for partitioning the intensities of unresolved overlapped diffraction lines has also been proposed. It is an iterative procedure which starts from derived weight fractions, converts the weight fractions to volume fractions by utilizing additional information on material densities, and then partitions the intensities in proportion to the volume fractions. Use of the Pawley pattern decomposition method provides more accurate intensity datasets than the individual profile fitting technique, and it expands the applicability of the present method to more complex powder diffraction patterns. Test results using weighed mixture samples showed that the accuracy, evaluated by the root‐mean‐square error, is comparable to that obtained by Rietveld quantitative phase analysis.  相似文献   
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