Theoretical prediction on vibrational spectra of [Ar…Ar-H]~+

As a special substance between isolated molecules and condensed phase, clusters have drawn more and more attention by theoreticians and experimentalists. The protonated rare gas cluster is one kind of simplest clusters, which can be looked on as the simplest solution composed of the simplest solute, proton, and the simplest solvent, rare gas. The study on such a system can help us to know more about the complex condensed matter. However, the information for the molecular properties of protonat…     

Global X2A′ potential energy surface of Li2H and quantum dynamics of H + Li2 (X1Σg+) → Li + LiH (X1Σ+) reaction

A global potential energy surface (PES) for the electronic ground state of Li₂H system is constructed over a large configuration space. About 30 000 ab initio energy points have been calculated by MRCI‐F12 method with aug‐cc‐pVTZ basis set. The neural network method is applied to fit the PES and the root mean square error of the current PES is only 1.296 meV. The reaction dynamics of the title reaction has been carried out by employing time‐dependent wave packet approach with second order split operator on the new PES. The reaction probability, integral cross section and thermal rate constant are obtained from the dynamics calculation. In most of the collision energy regions, the integral cross sections are in well agreement with the results reported by Gao et al. The rate constant calculated from the new PES increases in the temperature range of present investigation.     

Quantum reaction dynamics of C(1D) + HD → CH(CD) + D(H) on the ground state potential energy surface

We present accurate quantum dynamic calculations of the reaction C(¹D) + HD on the latest version of the potential energy surface [Zhang et al., J. Chem. Phys. 140, 234301 (2014)]. Using a Chebyshev real wave packet method with full Coriolis coupling, we obtain the initial state‐specified ( ) reaction probabilities, integral cross sections, and rate constants. The resulting probabilities display oscillatory structures due to numerous long‐lived resonances supported by the deep potential well. The calculated rate constants and CD/CH product branching ratio at room temperature are in reasonably good agreement with the experimental measurements.     

A parallel multiple reference point approach for multi-objective optimization

This paper presents a multiple reference point approach for multi-objective optimization problems of discrete and combinatorial nature. When approximating the Pareto Frontier, multiple reference points can be used instead of traditional techniques. These multiple reference points can easily be implemented in a parallel algorithmic framework. The reference points can be uniformly distributed within a region that covers the Pareto Frontier. An evolutionary algorithm is based on an achievement scalarizing function that does not impose any restrictions with respect to the location of the reference points in the objective space. Computational experiments are performed on a bi-objective flow-shop scheduling problem. Results, quality measures as well as a statistical analysis are reported in the paper.     

有关单机两代理排序问题的两个结果

研究了两个单机两代理排序问题. 在第一个两代理排序问题中, 代理A的目标函数为极小化所有工件的加权完工时间总和, 代理B的目标函数为极小化最大工件费用. 在第二个两代理排序问题中, 代理A的目标函数为极小化所有工件的加权完工时间总和, 代理B的目标函数为极小化所有工件的最大完工时间. 证明了第一个问题是强NP-难的, 改进了已有的一般意义NP-难的结果; 对第二个问题给出了一个与现有的动态规划算法不同的动态规划算法.     

Construction of Multivariate Tight Framelet Packets Associated with Dilation Matrix

In this paper, we present a method for constructing multivariate tight framelet packets associated with an arbitrary dilation matrix using unitary extension principles.We also prove how to construct various tight frames for L2(Rd) by replac-ing some mother framelets.     

转包且具有不同费用时间段的排序问题

本文研究制造商可以将工件转包给承包商加工的排序模型,承包商仅有一台机器,转包费用由分配给转包工件的不同时间段费用确定.本文分别研究制造商有一台单机及两台自由作业机器环境情形,需要确定被转包工件集及全部工件的加工顺序,使得工件最大完工时间与转包费用和最小.本文利用归约方法对制造商每个机器环境,证明问题NP困难性,并提出动态规划算法.     

软件项目支付进度问题研究

软件项目的复杂性和特点使得其支付进度问题较具特殊性。针对软件质量的差异性,对软件项目支付进度问题进行研究。以承包商净现值最大化为优化目标,构建了具有惩罚结构的支付进度优化模型,该模型反映了不同软件质量对承包商收益的影响;针对该问题的特点设计了启发式求解算法;最后通过一个算例对模型进行了验证。可为承包商在签订外包合同及外包实施中的策略提供决策依据。