Multipole expansion of diatomic overlap

A systematic extension of Ruedenberg's expansion formula is applied to evaluate two-electron integrals occurring in calculations on molecular structure. Minimum STO basis sets are used for all SCF-calculations within the framework of the MEDO-method (Multipole Expansion of Diatomic Overlap). The errors due to this approximation scheme are almost negligible compared to those introduced by the truncated basis set: LiH, Li₂ and N₂ are chosen as examples.     

Ab initio molecular orbital calculations on large lattice cluster models: Use of translational symmetry

Summary Translational symmetry has been shown to be useful in the calculation of electronic structures of large lattice models. The number of unique integrals has been derived for cases of different dimensionality. For the unique integrals zero screening and approximation methods are described. The method has been applied to arrays of hydrogen atoms and to a zincblende surface model. When the size of the system is increased the translationally unique integrals are shown to become either zero or they can be calculated by simple coulombic approximations.     

Schrödinger Equation Solutions for the Central Field Power Potential Energy I. V(r) = V 0(r/a 0)2ν−2, ν ≥ 1

The solution of a generalized non-relativistic Schrödinger equation with radial potential energy V(r)=V ₀(r/a ₀)^2–2 is presented. After reviewing the general properties of the radial ordinary differential equation, power series solutions are developed. The Green's function is constructed, its trace and the trace of its first iteration are calculated, and the ability of the traces to provide upper and lower bounds for the ground eigenvalue is examined. In addition, WKB-like solutions for the eigenvalues and eigenfunctions are derived. The approximation method yields valid eigenvalues for large quantum numbers (Rydberg states).     

Calculations of van der Waals interaction energies for Al, Cr, Fe, and Ir acetylacetonate crystals

Experimental data have been analyzed and interpreted for four volatile acetylacetonates of trivalent metals Al, Cr, Fe, and Ir. The crystal lattice energies were calculated by the atom-atom potential method. The lattice energies obtained by using the Buckingham potential are in better agreement with the sublimation heats of these metal complexes than those calculated from the Lennard-Jones potential. The experimental dependences of vapor pressure for the complexes are in satisfactory agreement with the values obtained from the calculated lattice energies and entropies of crystal-gas transitions.     

Approximation of enthalpy of formation by Fourier series

A possible approximation of the enthalpy of formation of C,H,N,O-containing compounds by trigonometric Fourier series has been shown.Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 8, pp. 1389–1390, August, 1994.     

Extrapolated Smoothing Descent Algorithm for Constrained Nonconvex and Nonsmooth Composite Problems*

In this paper, the authors propose a novel smoothing descent type algorithm with extrapolation for solving a class of constrained nonsmooth and nonconvex problems,where the nonconvex term is possibly nonsmooth. Their algorithm adopts the proximal gradient algorithm with extrapolation and a safe-guarding policy to minimize the smoothed objective function for better practical and theoretical performance. Moreover, the algorithm uses a easily checking rule to update the smoothing parameter to ensure that any accumulation point of the generated sequence is an (affine-scaled) Clarke stationary point of the original nonsmooth and nonconvex problem. Their experimental results indicate the effectiveness of the proposed algorithm.     

线型/圈型网络上单台车辆分群调度问题

本文研究线型/圈型网络上单台车辆分群调度问题。给定一个线型/圈型网络,若干客户分布其中。所有客户被划分成若干个子集,每个子集称为一个群。每个客户有一个释放时间和一个服务时间。给定一台车辆,其需要服务所有客户,且每个群内的客户连续服务。问题的要求是计算一个时间表,使得车辆能够按要求服务完所有客户并返回初始出发位置所花费的时间最少。针对该问题,就线型网络和圈型网络,分别给出一个7/4和一个13/7近似算法。     

ALTERNATION THEORY IN APPROXIMATION BY POLYNOMIALS HAVING BOUNDED COEFFICIENTS

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Massively time-parallel,approximate simulation of loss queueing systems

A time-parallel simulation obtains parallelism by partitioning the time domain of the simulation. An approximate time-parallel simulation algorithm named GG1K is developed for acyclic networks of loss FCFSG/G/1/K queues. The GG1K algorithm requires two phases. In the first phase, a similar system (i.e. aG/G/1/ queue) is simulated using the GLM algorithm. Then the resultant trajectory is transformed into an approximateG/G/1/K trajectory in the second phase. The closeness of the approximation is investigated theoretically and experimentally. Our results show that the approximation is highly accurate except whenK is very small (e.g. 5) in certain models. The algorithm exploits unbounded parallelism and can achieve near-linear speedup when the number of arrivals simulated is sufficiently large.     

低功耗SAR ADC的高性能比较器综述

目前逐次逼近型模数转换器(SAR ADC)已经成为低功耗数模混合集成电路中模数转换器的首选架构,其中的核心模块—高性能比较器的功耗大小直接决定了SAR ADC的整体功耗。文章从低功耗SAR ADC系统出发,聚焦高性能低功耗电压域和时间域比较器的发展历程与最新研究进展,总结了通过优化SAR逻辑实现低功耗比较器的技术方法。该综述为数模混合电路设计者了解并掌握SAR ADC中高性能低功耗比较器技术提供有力参考。