The Fourier space restricted Hartree-Fock method for the electronic structure calculation of linear poly(tetrafluoroethylene)

Building on the pioneering work of Jean-Marie André and working in the laboratory he founded, the authors have developed a code called FT-1D to make Hartree-Fock electronic structure computations for stereoregular polymers using Ewald-type convergence acceleration methods. That code also takes full advantage of all line-group symmetries to calculate only the minimal set of two-electron integrals and to optimize the computation of the Fock matrix. The present communication reports a benchmark study of the FT-1D code using polytetrafluoroethylene(PTFE) as a test case. Our results not only confirm the algorithmic correctness of the code through agreement with other studies where they are applicable, but also show that the use of convergence acceleration enables accurate results to be obtained in situations where other widely-used codes(e.g., PLH and Crystal) fail. It is also found that full attention to the line-group symmetry of the PTFE polymer leads to an increase of between one and two orders of magnitude in the speed of computation. The new code can therefore be viewed as extending the range of electronic-structure computations for stereoregular polymers beyond the present scope of the successful and valuable code Crystal.     

A Happy Get-Together – Probing Electrochemical Interfaces by Non-Linear Vibrational Spectroscopy

Electrochemical interfaces are key structures in energy storage and catalysis. Hence, a molecular understanding of the active sites at these interfaces, their solvation, the structure of adsorbates, and the formation of solid-electrolyte interfaces are crucial for an in-depth mechanistic understanding of their function. Vibrational sum-frequency generation (VSFG) spectroscopy has emerged as an operando spectroscopic technique to monitor complex electrochemical interfaces due to its intrinsic interface sensitivity and chemical specificity. Thus, this review discusses the happy get-together between VSFG spectroscopy and electrochemical interfaces. Methodological approaches for answering core issues associated with the behavior of adsorbates on electrodes, the structure of solvent adlayers, the transient formation of reaction intermediates, and the emergence of solid electrolyte interphase in battery research are assessed to provide a critical inventory of highly promising avenues to bring optical spectroscopy to use in modern material research in energy conversion and storage.     

一类无穷级数和的计算方法

雅可比椭圆函数具有双周期性质,可以展开为傅里叶级数,也可以展开为幂级数,对比变量的展开系数,得到了一类无穷求和的解析表达式。Einstein级数具有模变换性质,可以得到无穷求和的恒等式,取模参数为特殊值,就得到了另一类无穷求和的值。     

Asymptotically optimal neighbour sum distinguishing colourings of graphs

Consider a simple graph G = (V,E) and its proper edge colouring c with the elements of the set {1,2,…,k}. The colouring c is said to be neighbour sum distinguishing if for every pair of vertices u, v adjacent in G, the sum of colours of the edges incident with u is distinct from the corresponding sum for v. The smallest integer k for which such colouring exists is known as the neighbour sum distinguishing index of a graph and denoted by . The definition of this parameter, which makes sense for graphs containing no isolated edges, immediately implies that , where Δ is the maximum degree of G. On the other hand, it was conjectured by Flandrin et al. that for all those graphs, except for C₅. We prove this bound to be asymptotically correct by showing that . The main idea of our argument relays on a random assignment of the colours, where the choice for every edge is biased by so called attractors, randomly assigned to the vertices. © 2014 Wiley Periodicals, Inc. Random Struct. Alg., 47, 776–791, 2015     

大型高功率激光装置下装系统的碰撞检测

分析了大型高功率激光装置在线可替换单元装校过程的特殊性,建立了基于区域划分的下装系统的方向包围盒,在包围盒的计算中引入闵可夫斯基和的概念,并在其基础上对分离轴的选择进行优化组合,结合碰撞的局部性原理,构建了一种动态的OBB(Oriented Bounding Box)层次树检测方法,经过中国大型高功率激光装置下装系统的装校仿真实践,结果表明这种划分区域的连续检测方法高效可靠。     

多用户MIMO中继通信系统中线性处理器设计

在多用户MIMO(多输入多输出)中继通信系统中研究了基站预编码和中继处理矩阵的优化设计问题,提出了一种能有效消除多用户干扰的基站预编码方案——迫零QR,并采用奇异值分解(SVD)法设计了中继处理矩阵.仿真结果表明,所提的迫零QR预编码方案的和速率随着天线数的增加和用户数的增加而增大,且明显优于基站无预编码策略,若与SV...     

Krull整环中w-理想的直和

主要给出关于Dedekind整环的两个经典结果在Krull整环上的体现.利用w-算子理论,证明了若R是Krull整环,A、B是R的非零理想,则AwBw■R(AB)w·进一步地,结合模的外幂的相关结果,证明了若R是Krull整环,I1,…,Im、J1,…,Jn是R的非零理想,则(I1)w…(Im)w■(J1)w…(Jn)w当且仅当m=n,且存在x∈K-0,使得(I1…In)w=x(J1…Jn)w.     

基于网络局部和全局特性的组合中心性度量措施

阐述了复杂网络中节点的中心性(即节点的重要性)对网络鲁棒性的重大影响,评估节点的多种重要性方法各自的优点与局限性.结合逆和指数ISI、度中心性DC以及介数中心性BC提出一种基于两种人工网络和两种真实网络的组合中心性度量方法IDB,利用删除节点前后网络的最大连通子图的变化对节点的重要性进行刻画仿真实验,验证了该方法的可行...     

The Phosphorus Bond,or the Phosphorus-Centered Pnictogen Bond: The Covalently Bound Phosphorus Atom in Molecular Entities and Crystals as a Pnictogen Bond Donor

The phosphorus bond in chemical systems, which is an inter- or intramolecular noncovalent interaction, occurs when there is evidence of a net attractive interaction between an electrophilic region associated with a covalently or coordinately bonded phosphorus atom in a molecular entity and a nucleophile in another, or the same, molecular entity. It is the second member of the family of pnictogen bonds, formed by the second member of the pnictogen family of the periodic table. In this overview, we provide the reader with a snapshot of the nature, and possible occurrences, of phosphorus-centered pnictogen bonding in illustrative chemical crystal systems drawn from the ICSD (Inorganic Crystal Structure Database) and CSD (Cambridge Structural Database) databases, some of which date back to the latter part of the last century. The illustrative systems discussed are expected to assist as a guide to researchers in rationalizing phosphorus-centered pnictogen bonding in the rational design of molecular complexes, crystals, and materials and their subsequent characterization.     

Maximal inequality and complete convergences of non-identically distributed negatively associated sequences

A maximal inequality for the partial sum of NA sequence is constructed.By using this inequality the complete convergence rates in the strong laws for a class of dependent random variables for weighted sums are discussed.The results obtained extend the results of Liang(1999, 2000).