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21.
This paper is concerned with the implementation and testing of an algorithm for solving constrained least-squares problems. The algorithm is an adaptation to the least-squares case of sequential quadratic programming (SQP) trust-region methods for solving general constrained optimization problems. At each iteration, our local quadratic subproblem includes the use of the Gauss–Newton approximation but also encompasses a structured secant approximation along with tests of when to use this approximation. This method has been tested on a selection of standard problems. The results indicate that, for least-squares problems, the approach taken here is a viable alternative to standard general optimization methods such as the Byrd–Omojokun trust-region method and the Powell damped BFGS line search method. 相似文献
22.
F. Iachello S. Oss 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》2002,19(3):307-314
We present a brief review of algebraic techniques developed and applied in molecular spectroscopy in the last five years.
We also outline perspectives for new applications of the Lie algebraic method in the first decade of the new century.
Received 21 November 2001 相似文献
23.
E. A. Bailov N. Temirgaliev 《Computational Mathematics and Mathematical Physics》2006,46(9):1515-1525
Sharp estimates (in the power scale) are obtained for the discretization error in the solutions to Poisson’s equation whose right-hand side belongs to a Korobov class. Compared to the well-known Korobov estimate, the order is almost doubled and has an ultimate value in the power scale. 相似文献
24.
Piotr Garbaczewski 《Journal of statistical physics》2006,123(2):315-355
We analyze the functioning of Gibbs-type entropy functionals in the time domain, with emphasis on Shannon and Kullback-Leibler entropies of time-dependent continuous probability distributions. The Shannon entropy validity is extended to probability distributions inferred from L
2(R
n
) quantum wave packets. In contrast to the von Neumann entropy which simply vanishes on pure states, the differential entropy quantifies the degree of probability (de)localization and its time development. The associated dynamics of the Fisher information functional quantifies nontrivial power transfer processes in the mean, both in dissipative and quantum mechanical cases.
PACS NUMBERS: 05.45.+b, 02.50.-r, 03.65.Ta, 03.67.-a 相似文献
25.
Johan Helsing 《BIT Numerical Mathematics》2006,46(2):307-323
A sparse mesh-neighbour based approximate inverse preconditioner is proposed for a type of dense matrices whose entries come
from the evaluation of a slowly decaying free space Green’s function at randomly placed points in a unit cell. By approximating
distant potential fields originating at closely spaced sources in a certain way, the preconditioner is given properties similar
to, or better than, those of a standard least squares approximate inverse preconditioner while its setup cost is only that
of a diagonal block approximate inverse preconditioner. Numerical experiments on iterative solutions of linear systems with
up to four million unknowns illustrate how the new preconditioner drastically outperforms standard approximate inverse preconditioners
of otherwise similar construction, and especially so when the preconditioners are very sparse.
AMS subject classification (2000) 65F10, 65R20, 65F35, 78A30 相似文献
26.
The crystal structure, magnetic and magnetotransport properties of the variation of B′-site transition metal in Sr2FeMO6 (M=Mo, W) with double perovskites structure have been investigated systematically. Measurements of magnetization vs. temperature at H=5 T show that Sr2FeMoO6 is a ferromagnet and Sr2FeWO6 is an antiferromagnet with TN∼35 K. Additionally, the large magnetoresistance ratio (MR) of ∼22% (H=3 T) at room temperature (RT) was observed in the Sr2FeWO6 compound. However, the Sr2FeMoO6 compound did not show any significant MR even at high fields and RT (MR∼1%; H=3 T and 300 K). The implications of these findings are supported by band structure calculations to explain the interaction between the 4d(Mo) and 5d(W) orbitals of transition metal ions and oxygen ions. 相似文献
27.
The effect of the amount of desorbed water on the mechanical properties of composites based on low-density polyethylene and linen yarn production waste (LW) is analyzed by statistical methods. It is shown that the amount of absorbed water decreases during the desorption process at room temperature both for specimens modified and unmodified with diphenylmethane diisocyanate (DIC.) The most sensitive to the action of water is the elastic modulus, which decreases considerably under the effect of water and is fully restored in the desorption process. The tensile strain also increases with the amount of absorbed water. It is found that the elastic modulus of the unmodified composite correlates linearly with the amount of desorbed water. Between the amount of desorbed water and the tensile strain, as well the specific work of deformation, a negative linear correlation is revealed. After water desorption, all strength and deformation characteristics of both the modified and unmodified composites are fully recovered.__________Translated from Mekhanika Kompozitnykh Materialov, Vol. 41, No. 4, pp. 515–524, July–August, 2005. 相似文献
28.
We consider a useful modification of the inexact implicit method with a variable parameter in Wang et al. J Optim Theory 111:
431–443 (2001) for generalized mixed monotone variational inequalities. One of the contributions of the proposed method in
this paper is that the restrictions imposed on the variable parameter are weaker than the ones in Wang et al. J Optim Theory
111: 431–443 (2001). Another contribution is that we establish a sufficient and necessary condition for the convergence of
the proposed method to a solution of the general mixed monotone variational inequality. 相似文献
29.
Molecular electroactive monolayers have been produced from vinylferrocene (VFC) via light-assisted surface anchoring to H-terminated n- and p-Si(1 0 0) wafers prepared via wet chemistry, in a controlled atmosphere. The resulting Si-C bound hybrids have been characterized by means of XPS and AFM. Their performance as semiconductor functionalized electrodes and their surface composition have been followed by combining electrochemical and XPS measurements on the same samples, before and after use in an electrochemical cell. White-light photoactivated anchoring at short (1 h) exposure times has resulted in a mild route, with a very limited impact on the initial quality of the silicon substrate. In fact, the functionalized Si surface results negligibly oxidized, and the C/Fe atomic ratio is close to the value expected for the pure molecular species. The VFC/Si hybrids can be described as (η5-C5H5)Fe2+(η5-C5H4)-CH2-CH2-Si species, on the basis of XPS results. Electrochemical methods have been applied in order to investigate the role played by a robust, covalent Si-C anchoring mode towards substrate-molecule electronic communication, a crucial issue for a perspective development of molecular electronics devices. The response found from cyclic voltammograms for p-Si(1 0 0) functionalized electrodes, run in the dark and under illumination, has shown that the electron transfer is not limited by the number of charge carriers, confirming the occurrence of electron transfer via the Si valence band. The hybrids have shown a noticeable electrochemical stability and reversibility under cyclic voltammetry (cv), and the trend in peak current intensity vs. the scan rate was linear. The molecule-Si bond is preserved even after thousands of voltammetric cycles, although the surface coverage, evaluated from cv and XPS, decreases in the same sequence. An increasingly larger surface concentration of Fe3+ at the expenses of Fe2+ redox centers has been found at increasing number of cv’s, experimentally associated with the growth of silicon oxide. Surface SiO− groups from deprotonated silanol termination, induced by the electrochemical treatments, are proposed as the associated counterions for the Fe3+ species. They could be responsible for the observed decrease in the electron transfer rate constant with electrode ageing. 相似文献
30.
In this paper, the transformation processes of two types of bis(8-hydroxyquinoline)zinc: Znq2 dihydrate and anhydrous (Znq2)4 were investigated by X-ray diffraction (XRD), infrared spectra (IR), scanning electron microscope (SEM), differential scanning calorimetry (DSC) and thermogravimetry (TG). The effects of crystal structure on optical properties of bis(8-hydroxyquinoiline)zinc were analyzed. Znq2 dihydrate can be transformed into anhydrous (Znq2)4 during heating under vacuum. Reversal transformation occurs by the interaction between chloroform and (Znq2)4. But (Znq2)4 was partially transformed into Znq2 dihydrate by the interaction between ethanol and (Znq2)4. The different molecular structure results in different crystal stacking and electronic structure, thereby affect its optical properties. 相似文献