Three‐body expansion of the fragment molecular orbital method combined with density‐functional tight‐binding

The three‐body fragment molecular orbital (FMO3) method is formulated for density‐functional tight‐binding (DFTB). The energy, analytic gradient, and Hessian are derived in the gas phase, and the energy and analytic gradient are also derived for polarizable continuum model. The accuracy of FMO3‐DFTB is evaluated for five proteins, sodium cation in explicit solvent, and three isomers of polyalanine. It is shown that FMO3‐DFTB is considerably more accurate than FMO2‐DFTB. Molecular dynamics simulations for sodium cation in water are performed for 100 ps, yielding radial distribution functions and coordination numbers. © 2017 Wiley Periodicals, Inc.     

Computational method for optimal control of switched systems with input and state constraints

In this paper, we consider an optimal control problem of switched systems with input and state constraints. Since the complexity of such constraint and switching laws, it is difficult to solve the problem using standard optimization techniques. In addition, although conjugate gradient algorithms are very useful for solving nonlinear optimization problem, in practical implementations, the existing Wolfe condition may never be satisfied due to the existence of numerical errors. And the mode insertion technique only leads to suboptimal solutions, due to only certain mode insertions being considered. Thus, based on an improved conjugate gradient algorithm and a discrete filled function method, an improved bi-level algorithm is proposed to solve this optimization problem. Convergence results indicate that the proposed algorithm is globally convergent. Three numerical examples are solved to illustrate the proposed algorithm converges faster and yields a better cost function value than existing bi-level algorithms.     

“禁摩限电”效果综合评价模型

将交通需求级别进行划分后,通过数据包络分析法计算交通需求匹配度和交通运行效率,近乎绝对细化交通运行表现,依据具有时间轴的四维交通状况模拟建立了全新多维度的交通评价体系。此外,利用模糊层次分析法确定道路交通安全评价指标体系中各个指标的权重,同时作出基于差异驱动原理的综合评价。最后,将交通的污染指标提炼为机动车的排放指标和电动车的耗电指标来衡量交通工具对环境的影响。     

Textile porosity determination based on a nonlinear heat and moisture transfer model

The inverse problems of textile materials design on heat and moisture transfer properties are important and indispensable in applications in the body-clothing-environment system. We present an inverse problem of textile porosity determination (IPTPD) based on a nonlinear heat and moisture transfer model. Adopting the idea of the least-squares, the mathematical formulation of IPTPD is deduced to a regularized optimization problem with collocation method applied. The continuity of the regularized minimization problem is proved. By means of genetic algorithm (GA), the approximate solution of the IPTPD is numerically obtained. To reduce the computational cost, an improved algorithm based on BP neural network with GA is proposed in the numerical simulation. Compared with the direct GA searching, the computational cost is greatly reduced, which presents a similar result.     

On analyticity of the ‐Stokes semigroup for some non‐Helmholtz domains

Consider the Stokes equations in a sector‐like C ³ domain . It is shown that the Stokes operator generates an analytic semigroup in for . This includes domains where the ‐Helmholtz decomposition fails to hold. To show our result we interpolate results of the Stokes semigroup in and L ² by constructing a suitable non‐Helmholtz projection to solenoidal spaces.     

A fresh approach to the Paley–Wiener theorem for Mellin transforms and the Mellin–Hardy spaces

Here we give a new approach to the Paley–Wiener theorem in a Mellin analysis setting which avoids the use of the Riemann surface of the logarithm and analytical branches and is based on new concepts of polar‐analytic function in the Mellin setting and Mellin–Bernstein spaces. A notion of Hardy spaces in the Mellin setting is also given along with applications to exponential sampling formulas of optical physics.     

Fuzzy logic modifications of the Analytic Hierarchy Process

The Analytic Hierarchy Process (AHP) is a measurement methodology based on pair-wise comparisons that relies on judgment to derive priority scales. During its implementation, one constructs hierarchies, then makes judgments or performs measurements on pairs of elements with respect to a criterion to derive preference scales, which are then synthesized throughout the structure to select the preferred alternative.One of the areas where the AHP finds application is in the subjective phases of risk assessment (RA), where it is used to structure and prioritize diverse risk factors, including the judgments of experts. Since fuzzy logic (FL) has been shown to be an effective tool for accommodating human experts and their communication of linguistic variables, there has been research aimed at modeling the fuzziness in the AHP (FAHP), and recently the focus of some of that modeling has been with respect to RA.The literature discusses more than one FAHP model, which raises the question as to which are the prominent models and what are their characteristics. In response to this question, we examine three of the most influential FAHP models. The article proceeds as follows. It begins with a brief overview of the AHP and its limitations when confronted with a fuzzy environment. This is followed by a discussion of FL modifications of the AHP. A RA-based likelihood score example is used throughout. The article ends with a commentary on the findings.     

Distributed subgradient method for multi‐agent optimization with quantized communication

This paper focuses on a distributed optimization problem associated with a time‐varying multi‐agent network with quantized communication, where each agent has local access to its convex objective function, and cooperatively minimizes a sum of convex objective functions of the agents over the network. Based on subgradient methods, we propose a distributed algorithm to solve this problem under the additional constraint that agents can only communicate quantized information through the network. We consider two kinds of quantizers and analyze the quantization effects on the convergence of the algorithm. Furthermore, we provide explicit error bounds on the convergence rates that highlight the dependence on the quantization levels. Finally, some simulation results on a l₁‐regression problem are presented to demonstrate the performance of the algorithm. Copyright © 2016 John Wiley & Sons, Ltd.     

Analytic invariant curves for an iterative equation related to dissipative standard map

In this paper, we study existence of invariant curves of an iterative equation which is from dissipative standard map. By constructing an invertible analytic solution g (x ) of an auxiliary equation of the form invertible analytic solutions of the form g (λ g  ^? 1(x )) for the original iterative functional equation are obtained. Besides the hyperbolic case 0 < |λ | < 1, we focus on those λ on the unit circle S ¹, that is, |λ | = 1. We discuss not only those λ at resonance, that is, at a root of the unity, but also those λ near resonance under the Brjuno condition. Copyright © 2016 John Wiley & Sons, Ltd.