分子逻辑器件研究进展

分子器件具有尺寸小、设计合成可控、存储量大、反应速度快、人工智能等诸多优点,是当今化学、物理和材料等领域研究最为重要的一个交叉领域.综述了近些年来分子逻辑器件领域的研究进展.介绍了各种类型的分子逻辑门、半(加)减法器、分子逻辑线路以及DNA分子和固态分子计算.最后提出了分子器件存在的问题并展望了其应用前景.     

将密度泛函理论计算纳入高等化学教学初探——对乙酸乙酯碱性水解机理的理论研究

使用Gaussian 09软件对乙酸乙酯碱性水解反应的机理进行了研究。本研究融合了本科教学中有机化学、物理化学和结构化学的相关知识,以乙酸乙酯水解机理为问题导向,阐述了研究和解决问题的思路和方法,探索了将第一性原理计算引入高等教育的方式。     

纳米力学进展(续)

概述2002年度在纳米力学方面的若干新进展.在纳观计算力学方面,讨论了在微结构质流演化算法、纳米结构中应变的量子效应算法、LMPM并行算法等方面的进展.在纳观实验力学范畴,着重介绍了立体刻蚀的微加载系统.然后,我们展述了在纳米晶体力学、纳米管力学和纳米压痕力学等方面的新进展.      

3D HYBRID DEPTH MIGRATION AND FOUR-WAY SPLITTING SCHEMES

The alternately directional implicit （ADI） scheme is usually used in 3D depth migration. It splits the 3D square-root operator along crossline and inline directions alternately. In this paper, based on the ideal of data line, the four-way splitting schemes and their splitting errors for the finite-difference （FD） method and the hybrid method are investigated. The wavefield extrapolation of four-way splitting scheme is accomplished on a data line and is stable unconditionally. Numerical analysis of splitting errors show that the two-way FD migration have visible numerical anisotropic errors, and that four-way FD migration has much less splitting errors than two-way FD migration has. For the hybrid method, the differences of numerical anisotropic errors between two-way scheme and four-way scheme are small in the case of lower lateral velocity variations. The schemes presented in this paper can be used in 3D post-stack or prestack depth migration. Two numerical calculations of 3D depth migration are completed. One is the four-way FD and hybrid 3D post-stack depth migration for an impulse response, which shows that the anisotropic errors can be eliminated effectively in the cases of constant and variable velocity variations. The other is the 3D shot-profile prestack depth migration for SEG/EAEG benchmark model with two-way hybrid splitting scheme, which presents good imaging results. The Message Passing Interface （MPI） programme based on shot number is adopted.     

TWO-SCALE FINITE ELEMENT DISCRETIZATIONS FOR PARTIAL DIFFERENTIAL EQUATIONS

Some two-scale finite element discretizations are introduced for a class of linear partialdifferential equations. Both boundary value and eigenvalue problems are studied. Basedon the two-scale error resolution techniques, several two-scale finite element algorithmsare proposed and analyzed. It is shown that this type of two-scale algorithms not onlysignificantly reduces the number of degrees of freedom but also produces very accurateapproximations.     

线性互补问题的并行多分裂松弛迭代算法

运用矩阵多重分裂理论,同时考虑并行计算与松弛迭代法,得到一类求解线性互补问题的高效数值算法．当问题的系数矩阵为对角元为正的H-矩阵或对称半正定矩阵时,证明了算法的全局收敛性；该算法与已有算法相比,具有计算量小、计算速度快等特点,因而特别适于求解大规模问题．数值试验的结果说明了算法的有效性．     

信息论教学实践的探究

分析了当前信息论教学现状,提出应对策略,论述了信息论教学实践,在教学中取得了很好效果.     

Eliminating interactions between non-neighboring qubits in the preparation of cluster states in quantum molecules

We propose a scheme to eliminate the effect of non-nearest-neighbor qubits in preparing cluster state with double-dot molecules. As the interaction Hamiltonians between qubits are Ising-model and mutually commute, we can get positive and negative effective interactions between qubits to cancel the effect of non-nearest-neighbor qubits by properly changing the electron charge states of each quantum dot molecule. The total time for the present multi-step cluster state preparation scheme is only doubled for one-dimensional qubit chain and tripled for two-dimensional qubit array comparing with the time of previous protocol leaving out the non-nearest-neighbor interactions.     

Noise effect on Grover algorithm

The decoherence effect on Grover algorithm has been studied numerically through a noise modelled by a depolarizing channel. Two types of error are introduced characterizing the qubit time evolution and gate application, so the noise is directly related to the quantum network construction. The numerical simulation concludes an exponential damping law for the successive probability of the maxima as time increases. We have obtained an allowed-error law for the algorithm: the error threshold for the allowed noise behaves as ε_th(N) ∼1/N^1.1 (N being the size of the data set). As the power of N is almost one, we consider the Grover algorithm as robust to a certain extent against decoherence. This law also provides an absolute threshold: if the free evolution error is greater than 0.043, Grover algorithm does not work for any number of qubits affected by the present error model. The improvement in the probability of success, in the case of two qubits has been illustrated by using a fault-tolerant encoding of the initial state by means of the [[7,1,3]] quantum code.