A semidefinite programming approach to the hypergraph minimum bisection problem

The hypergraph minimum bisection (HMB) problem is the problem of partitioning the vertices of a hypergraph into two sets of equal size so that the total weight of hyperedges crossing the sets is minimized. HMB is an NP-hard problem that arises in numerous applications – for example, in digital circuit design. Although many heuristics have been proposed for HMB, there has been no known mathematical program that is equivalent to HMB. As a means of shedding light on HMB, we study the equivalent, complement problem of HMB (called CHMB), which attempts to maximize the total weight of non-crossing hyperedges. We formulate CHMB as a quadratically constrained quadratic program, considering its semidefinite programming relaxation and providing computational results on digital circuit partitioning benchmark problems. We also provide results towards an approximation guarantee for CHMB.     

Realization of superposition and entanglement of coherent and squeezed states in circuit quantum electrodynamics

We propose a new scheme for generating the superposition and entanglement of the coherent states and squeezed states by considering N superconducting charge qubits (or artificial two-level atoms) interacting with photons in a high finesse cavity on a chip, assisted by a strong driving field. By virtue of the parameters of this system, we can generate novel quantum states, for example, multiparty entangled states and Schro¨dinger cat states among the superconducting qubits, coherent states and squeezed state...     

Further bounds for waiting time distributions and their means in the case ρ<1

In the paper exponential bounds for the instationary and stationary waiting time d.f.'s in GI/GI/1/∞, derived by several authors partly using martingale theory arguments, are improved with the help of monotonicity properties. Further it is shown that Ne?eptjrenko's bound for the rate of convergence of the mean waiting time in single server queues Is also valid for many server queues with ρ < 1.     

MOVIPAC: Vibrational spectroscopy with a robust meta‐program for massively parallel standard and inverse calculations

We present the software package MO VI PAC for calculations of vibrational spectra, namely infrared, Raman, and Raman Optical Activity (ROA) spectra, in a massively parallelized fashion. MO VI PAC unites the latest versions of the programs SNF and AKIRA alongside with a range of helpful add‐ons to analyze and interpret the data obtained in the calculations. With its efficient parallelization and meta‐program design, MO VI PAC focuses in particular on the calculation of vibrational spectra of very large molecules containing on the order of a hundred atoms. For this purpose, it also offers different subsystem approaches such as Mode‐ and Intensity‐Tracking to selectively calculate specific features of the full spectrum. Furthermore, an approximation to the entire spectrum can be obtained using the Cartesian Tensor Transfer Method. We illustrate these capabilities using the example of a large π‐helix consisting of 20 (S)‐alanine residues. In particular, we investigate the ROA spectrum of this structure and compare it to the spectra of α‐ and 3₁₀‐helical analogs. © 2012 Wiley Periodicals, Inc.     

不同磁路下微型ECR中和器电子引出的模拟研究

电子回旋共振(ECR)中和器是微型ECR离子推力器的重要组成部分,其引出的电子用于中和ECR离子源的离子束流,避免了航天器表面电荷堆积,并且电子引出性能对推力器的整体性能起着重要作用.为了分析影响微型ECR中和器电子引出的因素,本文建立了二维轴对称PIC/MCC计算模型,通过数值模拟研究不同磁路结构对中和器的电子引出,及不同腔体长度对壁面电流损失的影响.计算结果表明, ECR区位置和引出孔附近磁场构型对中和器的电子引出性能至关重要.当ECR区位于天线上游,电子在迁移扩散中易损失,并且电子跨过引出孔前电势阱所需的能量更高.如果更多磁力线平行通过引出孔,中和器引出相同电子电流所需电压较小.当ECR区被天线切割或位于下游时,电子更易沿磁力线迁移到引出孔附近,从而降低了收集板电压.研究了同一磁路结构下不同腔体长度对电子引出的影响,发现增加腔体长度,使得更多平行轴线的磁力线通过引出孔从而避免电子损失在引出板表面,增加了引出电子电流.研究结果有助于设计合理的中和器磁路和腔体尺寸.     

Modern information technologies in construction of kinetic models for reactions of metal complex catalysis

For detailed study of complex chemical reactions mechanisms experiment is conducted for selected private reactions. This causes a problem of kinetic parameters getting—the same set of rate constants must describe both public and private reaction stages, and also a general mechanism. In this paper, solution of this problem for a reaction of olefins hydroalumination is proposed. To optimize the computational process a methodology of parallelization is elaborated. On the base of parallel computations, a kinetic model for the reaction assigned is constructed, and on its base, the physical and chemical conclusions about reaction mechanism are done.     

The side chain effects on TPD-based copolymers: the linear chain leads to a higher jsc

Abstract

Alkyl substituents appended to polymers play the determining role on self-assembly and film-forming properties, and on device performance. In this work, we highlight the effects of the linear and branched flexible chains appended to the acceptor moiety (A) in D-A type copolymers. Two thieno[3,4-c]-pyrrole-4,6-dione (TPD) based copolymers PT1 and PT2 with different alkyl chains, were designed and synthesized. By comparison their UV-vis absorptions, HOMO/LUMO energy levels, as well as the characters in polymer solar cells, the influences of alkyl chains were investigated. Both copolymers showed molecular weights of 21?kDa and similar optical properties with a medium band gap of 1.93?eV, while PT2 with the branched chain exhibited a lower HOMO than that of PT1 (?5.43 vs???5.37?eV). In bulk heterojunction (BHJ) solar cells, PT1 with a linear chain presented a short circuit current (J_sc) of 6.76?mA cm^?2, open circuit voltage (V_oc) of 0.89?V and power conversion efficiency (PCE) of 2.92%. To the contrary, PT2 showed a J_sc of 3.53?mA cm^?2, V_oc of 0.99?V, delivering a relatively lower PCE of 2.05%. The result indicates that appending a linear alkyl chain to the TPD unit could sufficient enhance the J_sc value of the related polymer.     

Continuous development of schemes for parallel computing of the electrostatics in biological systems: Implementation in DelPhi

Due to the enormous importance of electrostatics in molecular biology, calculating the electrostatic potential and corresponding energies has become a standard computational approach for the study of biomolecules and nano‐objects immersed in water and salt phase or other media. However, the electrostatics of large macromolecules and macromolecular complexes, including nano‐objects, may not be obtainable via explicit methods and even the standard continuum electrostatics methods may not be applicable due to high computational time and memory requirements. Here, we report further development of the parallelization scheme reported in our previous work (Li, et al., J. Comput. Chem. 2012, 33, 1960) to include parallelization of the molecular surface and energy calculations components of the algorithm. The parallelization scheme utilizes different approaches such as space domain parallelization, algorithmic parallelization, multithreading, and task scheduling, depending on the quantity being calculated. This allows for efficient use of the computing resources of the corresponding computer cluster. The parallelization scheme is implemented in the popular software DelPhi and results in speedup of several folds. As a demonstration of the efficiency and capability of this methodology, the electrostatic potential, and electric field distributions are calculated for the bovine mitochondrial supercomplex illustrating their complex topology, which cannot be obtained by modeling the supercomplex components alone. © 2013 Wiley Periodicals, Inc.     

PHI: A powerful new program for the analysis of anisotropic monomeric and exchange‐coupled polynuclear d‐ and f‐block complexes

A new program, PHI, with the ability to calculate the magnetic properties of large spin systems and complex orbitally degenerate systems, such as clusters of d‐block and f‐block ions, is presented. The program can intuitively fit experimental data from multiple sources, such as magnetic and spectroscopic data, simultaneously. PHI is extensively parallelized and can operate under the symmetric multiprocessing, single process multiple data, or GPU paradigms using a threaded, MPI or GPU model, respectively. For a given problem PHI is been shown to be almost 12 times faster than the well‐known program MAGPACK, limited only by available hardware. © 2013 Wiley Periodicals, Inc.     

基于单片机和光电开关的通用计数器设计

At presrent, the photoelectric switch is more and more widely used in the industrial automation equipment.It can be finished counting industrial products by using the characteristic of the photoelectric switch which can detect the objects without touching them. This design uses the modular design method,including power-supply module, The photoelectric conversion module, optocoupler isolation circuit module, power off protection module, matrix keyboard module, counting module and The display module. It mainly uses 51 single-chip microcomputer to control the system,uses the keilC51 software to design program,uses the Proteus software to complete the simulation. Through the experiment, it proves the design is feasible.