A test problem for molecular dynamics integrators

We derive a test problem for evaluating the ability of time-steppingmethods to preserve the statistical properties of systems inmolecular dynamics. We consider a family of deterministic systemsconsisting of a finite number of particles interacting on acompact interval. The particles are given random initial conditionsand interact through instantaneous energy- and momentum-conservingcollisions. As the number of particles, the particle density,and the mean particle speed go to infinity, the trajectory ofa tracer particle is shown to converge to a stationary Gaussianstochastic process. We approximate this system by one describedby a system of ordinary differential equations and provide numericalevidence that it converges to the same stochastic process. Wesimulate the latter system with a variety of numerical integrators,including the symplectic Euler method, a fourth-order Runge-Kuttamethod, and an energyconserving step-and-project method. Weassess the methods' ability to recapture the system's limitingstatistics and observe that symplectic Euler performs significantlybetter than the others for comparable computational expense.     

The Enhancement of Efficiency of High-order Harmonic in Intense Laser Field Based on Asymptotic Boundary Conditions and Symplectic Algorithm

Asymptotic boundary condition (ABC) of laser-atom interaction presented recently is applied to transform the initial value problem of the time-dependent Schrödinger equation (TDSE) in infinite space into the initial and boundary value problem in the finite space, and then the TDSE is discretized into linear canonical equations by substituting the symmetry difference quotient for the 2-order partial derivative. The canonical equation is solved by symplectic algorithm. The ground state and the equal weight coherent superposition of the ground state and the first excited state have been taken as the initial conditions, respectively, while we calculate the population of bound states, the evolution of average distance and the high-order harmonic generation (HHG). The conversion efficiency of HHG can be enhanced by initial coherent superposition state and moderate laser intensities     

A Hierarchy of Integrable Lattice Soliton Equations and New Integrable Symplectic Map

Starting from a discrete spectral problem, a hierarchy of integrable lattice soliton equations is derived. It is shown that the hierarchy is completely integrable in the Liouville sense and possesses discrete bi-Hamiltonian structure. A new integrable symplectic map and finite-dimensional integrable systems are given by nonlinearization method. The binary Bargmann constraint gives rise to a Bäcklund transformation for the resulting integrable lattice equations. At last, conservation laws of the hierarchy are presented.     

Realization of a unique time evolution unitary operator in Klein Gordon theory

The scattering theory for the Klein Gordon equation, with time-dependent potential and in a non-static space-time, is considered. Using the Klein Gordon equation formulated in the Hubert spaceL ²(R ³) and the Einstein’s relativistic equation in the spaceL ²(R ³, dx) and establishing the equivalence of the vacuum states of their linearized forms in the Hubert spaceL ²(R ³) with the help of unique symmetric symplectic operator, the time evolution unitary operatorU(t) has been fixed for the Klein Gordon equation, incorporating either the positive or negative frequencies, in the infinite dimensional Hubert spaceL ²(R ³).     

渤黄东海底摩擦系数数值研究

使用伴随同化方法探讨了四种底摩擦系数处理方法并模拟了渤黄东海的M₂分潮.理想实验表明:伴随同化方法有很强的反演底摩擦系数的能力;为了得到较好的反演结果,反演策略必须与给定的分布一致;如果给定分布很复杂,则需要复杂的反演策略.实际实验表明,底摩擦效应与地形密切相关,而海洋地形十分复杂,故需要较多的独立的底摩擦系数才能得到较好的模拟结果.本文的第四种方法将每一点均作为独立的底摩擦系数,在实验中获得了成功,验证了这种方法的合理性和有效性.     

Birkhoffian symplectic algorithms derived from Hamiltonian symplectic algorithms

In this paper, we focus on the construction of structure preserving algorithms for Birkhoffian systems, based on existing symplectic schemes for the Hamiltonian equations. The key of the method is to seek an invertible transformation which drives the Birkhoffian equations reduce to the Hamiltonian equations. When there exists such a transformation,applying the corresponding inverse map to symplectic discretization of the Hamiltonian equations, then resulting difference schemes are verified to be Birkhoffian symplectic for the original Birkhoffian equations. To illustrate the operation process of the method, we construct several desirable algorithms for the linear damped oscillator and the single pendulum with linear dissipation respectively. All of them exhibit excellent numerical behavior, especially in preserving conserved quantities.     

Correspondence between quantum-optical transform and classical-optical transform explored by developing Dirac’s symbolic method

By virtue of the new technique of performing integration over Dirac’s ket–bra operators, we explore quantum optical version of classical optical transformations such as optical Fresnel transform, Hankel transform, fractional Fourier transform, Wigner transform, wavelet transform and Fresnel–Hadmard combinatorial transform etc. In this way one may gain benefit for developing classical optics theory from the research in quantum optics, or vice-versa. We cannot only find some new quantum mechanical unitary operators which correspond to the known optical transformations, deriving a new theorem for calculating quantum tomogram of density operators, but also can reveal some new classical optical transformations. For examples, we find the generalized Fresnel operator (GFO) to correspond to the generalized Fresnel transform (GFT) in classical optics. We derive GFO’s normal product form and its canonical coherent state representation and find that GFO is the loyal representation of symplectic group multiplication rule. We show that GFT is just the transformation matrix element of GFO in the coordinate representation such that two successive GFTs is still a GFT. The ABCD rule of the Gaussian beam propagation is directly demonstrated in the context of quantum optics. Especially, the introduction of quantum mechanical entangled state representations opens up a new area in finding new classical optical transformations. The complex wavelet transform and the condition of mother wavelet are studied in the context of quantum optics too. Throughout our discussions, the coherent state, the entangled state representation of the two-mode squeezing operators and the technique of integration within an ordered product (IWOP) of operators are fully used. All these have confirmed Dirac’s assertion: “...for a quantum dynamic system that has a classical analogue, unitary transformation in the quantum theory is the analogue of contact transformation in the classical theory”.     

基于伴随方程法的材料热传导系数反演方法

建立利用材料内部温度场的测量结果反演材料热传导系数随时间和空间位置变化函数的伴随方程法,参考迭代正则化的思想在优化过程中给目标函数设置停止准则.对典型算例计算表明,方法在测量噪声较小情况下能得出较为合理的反演结果.但在有测量噪声的情况下,反演结果与真值在边界x=0和L处存在着一定偏差.当测量噪声较大时,反演结果与真值的偏差较为明显,且初值选取会对反演结果有相当大的影响.     

Volterra算子及其伴随算子线性组合的数值域

经典Volterra算子$V$及其伴随算子$V^*$在复空间$L^2[0,1]$中起着关键作用. 关于$V$和$V^*$的线性组合的性质, 我们给出了确保$z_1V+z_2V^*(z_1,z_2\in\mathbb{C})$满足增生性质的等价条件. 本文描述了$(u+iv)I+mV+nV^*(u,v,m,n\in\mathbb{R},m+n\geq0)$数值域的精确表示.     

一类无界且带不平坦界面的声波导传播计算

无界且带不平坦界面的声波导经局部正交变换和完美匹配层（PML）截断,波导计算问题可近似转化为有界且带有平坦界面的声波导的Helmholtz方程,由于利用PML进行截断,此方程为复偏微分方程,其特征函数系一般不具有正交性,故数值步进求解时,存在着局部基下坐标转换的困难．本文一方面运用共轭特征算子,通过其所对应的特征函数系与原特征函数系的正交性,给出了局部基下坐标转换的简便公式;另一方面,利用此简便公式,进行了声波导的步进计算,数值计算结果表明,所用方法切实可行．