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71.
We proposed a novel kinetic energy decomposition analysis based on information theory. Since the Hirshfeld partitioning for electron densities can be formulated in terms of Kullback–Leibler information deficiency in information theory, a similar partitioning for kinetic energy densities was newly proposed. The numerical assessments confirm that the current kinetic energy decomposition scheme provides reasonable chemical pictures for ionic and covalent molecules, and can also estimate atomic energies using a correction with viral ratios. 相似文献
72.
《数学季刊》2016,(2):178-188
Statistical inference is developed for the analysis of generalized type-II hybrid censoring data under exponential competing risks model. In order to solve the problem that approximate methods make unsatisfactory performances in the case of small sample size, we establish the exact conditional distributions of estimators for parameters by conditional moment generating function(CMGF). Furthermore, confidence intervals(CIs) are constructed by exact distributions, approximate distributions as well as bootstrap method respectively, and their performances are evaluated by Monte Carlo simulations. And finally, a real data set is analyzed to illustrate all the methods developed here. 相似文献
73.
Dynamical Bifurcation in Gas‐Phase XH− + CH3Y SN2 Reactions: The Role of Energy Flow and Redistribution in Avoiding the Minimum Energy Path 下载免费PDF全文
Yaicel G. Proenza Prof. Miguel A. F. de Souza Prof. Ricardo L. Longo 《Chemistry (Weinheim an der Bergstrasse, Germany)》2016,22(45):16220-16229
The gas‐phase reactions of XH? (X=O, S) + CH3Y (Y=F, Cl, Br) span nearly the whole range of SN2 pathways, and show an intrinsic reaction coordinate (IRC) (minimum energy path) with a deep well owing to the CH3XH???Y? (or CH3S????HF) hydrogen‐bonded postreaction complex. MP2 quasiclassical‐type direct dynamics starting at the [HX???CH3???Y]? transition‐state (TS) structure reveal distinct mechanistic behaviors. Trajectories that yield the separated CH3XH+Y? (or CH3S?+HF) products directly are non‐IRC, whereas those that sample the CH3XH???Y? (or CH3S????HF) complex are IRC. The IRCIRC/non‐IRC ratios of 90:10, 40:60, 25:75, 2:98, 0:100, and 0:100 are obtained for (X, Y)=(S, F), (O, F), (S, Cl), (S, Br), (O, Cl), and (O, Br), respectively. The properties of the energy profiles after the TS cannot provide a rationalization of these results. Analysis of the energy flow in dynamics shows that the trajectories cross a dynamical bifurcation, and that the inability to follow the minimum energy path arises from long vibration periods of the X?C???Y bending mode. The partition of the available energy to the products into vibrational, rotational, and translational energies reveals that if the vibrational contribution is more than 80 %, non‐IRC behavior dominates, unless the relative fraction of the rotational and translational components is similar, in which case a richer dynamical mechanism is shown, with an IRC/non‐IRC ratio that correlates to this relative fraction. 相似文献
74.
K. Adamy 《Numerical Functional Analysis & Optimization》2013,34(7-8):757-783
The linearized shallow water equations are discretized in space by a finite volume method and in time by an implicit Euler scheme. Stability and convergence of the scheme are proved. 相似文献
75.
D. Shakti 《Journal of Difference Equations and Applications》2018,24(7):1185-1196
In this article, we consider a system of nonlinear singularly perturbed differential equations with two different parameters. To solve this system, we develop a weighted monotone hybrid scheme on a nonuniform mesh. The proposed scheme is a combination of the midpoint scheme and the upwind scheme involving the weight parameters. The weight parameters enable the method to switch automatically from the midpoint scheme to the upwind scheme as the nodal points start moving from the inner region to the outer region. The nonuniform mesh in particular the adaptive grid is constructed using the idea of equidistributing a positive monitor function involving the solution gradient. The method is shown to be second order convergent with respect to the small parameters. Numerical experiments are presented to show the robustness of the proposed scheme and indicate that the estimate is optimal. 相似文献
76.
Based on Galois Field (GF(q)) multiplicative group, a new coding scheme for Quasi-Cyclic Low-Density Parity-Check (QC-LDPC) codes is proposed, and the new coding scheme has some advantages such as the simpler construction, the easier implementation encoding, the lower complexity of the encoding and decoding, the more flexible adjustment of the code length as well as the code rate and so forth. Under the condition of considering the characteristics of optical transmission systems, an irregular QC-LDPC (3843,3603) code to be suitable for optical transmission systems is constructed by applying the proposed new coding scheme. The simulation result shows that the net coding gain (NCG) of the irregular QC-LDPC (3843,3603) code is respectively improved 2.14 dB, 1.19 dB, 0.24 dB and 0.14 dB more than those of the classic RS (255,239) code in ITU-T G.975, the LDPC (32640,30592) code in ITU-T G.975.1, the regular SCG-LDPC (3969,3720) code constructed by the Systematically Constructed Gallager (SCG) coding scheme and the regular QC-LDPC (4221,3956) code at the bit error rate (BER) of 10-8. Furthermore, all the five codes have the same code rate of 93.7%. Therefore, the irregular QC-LDPC (3843,3603) code constructed by the proposed new coding scheme has the more excellent error-correction performance and can be better suitable for optical transmission systems. 相似文献
77.
Siegfried Cools Bram Reps Wim Vanroose 《Numerical Linear Algebra with Applications》2014,21(4):513-533
In this paper, we construct and analyze a level‐dependent coarse grid correction scheme for indefinite Helmholtz problems. This adapted multigrid (MG) method is capable of solving the Helmholtz equation on the finest grid using a series of MG cycles with a grid‐dependent complex shift, leading to a stable correction scheme on all levels. It is rigorously shown that the adaptation of the complex shift throughout the MG cycle maintains the functionality of the two‐grid correction scheme, as no smooth modes are amplified in or added to the error. In addition, a sufficiently smoothing relaxation scheme should be applied to ensure damping of the oscillatory error components. Numerical experiments on various benchmark problems show the method to be competitive with or even outperform the current state‐of‐the‐art MG‐preconditioned Krylov methods, for example, complex shifted Laplacian preconditioned flexible GMRES. Copyright © 2013 John Wiley & Sons, Ltd. 相似文献
78.
A volume of fluid (VOF) method is developed combining a first‐order limited downwind scheme with higher order accurate schemes. The method is characterized by retaining a sharp fluid interface and a reduction in numerical diffusion near the interface, but avoids complicated geometrical reconstruction as occurs in most volume tracing algorithms. To demonstrate the accuracy and robustness of the method, a selection of numerical experiments are presented involving a pure advection problem, a water wave impact caused by a dam breaking and liquid sloshing in a partially filled tank. Copyright © 2011 John Wiley & Sons, Ltd. 相似文献
79.
Qiuhua Liang 《国际流体数值方法杂志》2012,69(2):442-458
This paper presents a new simplified grid system that provides local refinement and dynamic adaptation for solving the 2D shallow water equations (SWEs). Local refinement is realized by simply specifying different subdivision levels to the cells on a background uniform coarse grid that covers the computational domain. On such a non‐uniform grid, the structured property of a regular Cartesian mesh is maintained and neighbor information is determined by simple algebraic relationships, i.e. data structure becomes unnecessary. Dynamic grid adaptation is achieved by changing the subdivision level of a background cell. Therefore, grid generation and adaptation is greatly simplified and straightforward to implement. The new adaptive grid‐based SWE solver is tested by applying it to simulate three idealized test cases and promising results are obtained. The new grid system offers a simplified alternative to the existing approaches for providing adaptive mesh refinement in computational fluid dynamics. Copyright © 2011 John Wiley & Sons, Ltd. 相似文献
80.
In this paper, we propose a new methodology for numerically solving elliptic and parabolic equations with discontinuous coefficients and singular source terms. This new scheme is obtained by clubbing a recently developed higher‐order compact methodology with special interface treatment for the points just next to the points of discontinuity. The overall order of accuracy of the scheme is at least second. We first formulate the scheme for one‐dimensional (1D) problems, and then extend it directly to two‐dimensional (2D) problems in polar coordinates. In the process, we also perform convergence and related analysis for both the cases. Finally, we show a new direction of implementing the methodology to 2D problems in cartesian coordinates. We then conduct numerous numerical studies on a number of problems, both for 1D and 2D cases, including the flow past circular cylinder governed by the incompressible Navier–Stokes equations. We compare our results with existing numerical and experimental results. In all the cases, our formulation is found to produce better results on coarser grids. For the circular cylinder problem, the scheme used is seen to capture all the flow characteristics including the famous von Kármán vortex street. Copyright © 2016 John Wiley & Sons, Ltd. 相似文献