量子系统保结构计算新进展

本文主要介绍量子系统保结构计算最新进展情况,分以下几部分内容:哈密顿系统的辛算法、适合于量子系统的哈密顿量显含时间的辛算法、A2B模型分子和双原子分子系统的经典轨迹辛算法计算、双原子分子CO在激光场中的经典轨迹的辛算法计算及其振动和解离、定态Schr dinger方程的辛形式及求解定态Schr dinger方程本征值问题的辛 打靶法、含时Schr dinger方程的保结构算法及其在激光原子物理中的应用、伪分立态模型、强激光与原子相互作用的渐近边界条件、"非齐线性正则方程"的辛算法及其在计算强激光场中一维原子的多光子电离和高次谐波发射中的应用以及Heisenberg方程的保结构计算等等。     

量子系统保结构计算新进展

本文主要介绍量子系统保结构计算最新进展情况,分以下几部分内容:哈密顿系统的辛算法、适合于量子系统的哈密顿量显含时间的辛算法、A2B模型分子和双原子分子系统的经典轨迹辛算法计算、双原子分子CO在激光场中的经典轨迹的辛算法计算及其振动和解离、定态Schr dinger方程的辛形式及求解定态Schr dinger方程本征值问题的辛 打靶法、含时Schr dinger方程的保结构算法及其在激光原子物理中的应用、伪分立态模型、强激光与原子相互作用的渐近边界条件、"非齐线性正则方程"的辛算法及其在计算强激光场中一维原子的多光子电离和高次谐波发射中的应用以及Heisenberg方程的保结构计算等等。     

铁磁结构中涡旋的动力学特性模拟研究

基于微磁学基本方程Landau-Lifshitz-Gilbert(LLG)方程,我们建立了软磁薄膜体系顺磁-铁磁转变过程中涡旋数目随时间的变化关系模型.磁化强度运动方程采用了传统的Runge-Kutta数值方法求解.计算结果发现:不同的交换场下,涡旋数变化可以分为两个阶段:第一阶段涡旋数目随时间急剧减少;第二阶段涡旋数目缓慢减少,直至不再变化,交换系数越小剩余的涡旋数会越多.退磁能对相变过程影响甚微,只有在交换系数(1.3E-12)较小时有可观察到的效应:有退磁场涡旋数目稍小.     

二维泊松方程的遗传PSOR改进算法

针对二维泊松方程在实际应用过程中几种常用方法存在计算量大、易发散、局部收敛等不足,提出了一种改进算法.该算法基于并行超松弛迭代法,采用遗传算法对松弛因子进行全局寻优,解决了超松弛迭代法求解泊松方程时最佳松弛因子难以确定的问题.构建了多目标适应度函数,优化了遗传算子参数,分析了算法的计算量、计算时间与误差精度,与传统方法进行了对比研究.结果表明:松弛因子对泊松方程求解的速度与精度影响显著;改进算法能减少迭代次数,节省计算时间,加快方程的求解;算法适合于求解计算量较大、精度要求较高的时域有限差分方程,而且精度要求越高,算法的性能越好,节省的时间也越多.     

气动声学中声传播问题的辛算法研究

引入辛算法对气动声学中的声传播问题进行了数值研究。采用Hamilton系统描述理想气体的声波方程,时间离散采用辛可分Runge-Kutta方法,空间离散采用近似解析方法,构造声波方程的保辛格式。将辛算法和有限差分算法分别在数值频散和计算效率等方面进行了对比分析,研究结果表明:辛算法能够有效地抑制数值频散,在计算效率方面具有明显的优越性。声传播特性模拟结果表明辛算法能够准确地模拟点源声辐射、声波干涉、反射及衍射现象。     

强场物理中定态Schr(o)dinger方程的辛算法

简述了一维定态Schr(o)dinger方程的辛形式、求解本征值问题的辛-矩阵法和辛-打靶法及在充分远空间计算线性无关解的保Wronskian算法.     

时域磁场积分方程时间步进算法稳定性研究

从时域磁场积分方程时间步进算法出发,结合范数概念,从理论上推导得到了感应电流稳定的充分条件. 满足该条件,可以保证任何形式的入射波入射时,计算结果都后时稳定. 同时通过推导得到了表征感应电流递推关系的因子,该因子的大小可以表征感应电流收敛性的相对好坏. 最后通过数值算例验证了感应电流稳定的充分条件, 以及利用本文推导的感应电流递推因子表征感应电流后时稳定性的准确性. 关键词： 时域磁场积分方程 时间步进算法 后时不稳定性     

相对论性等时方程的厄密性

本文系统地分析了各种时间平称算子的物理性质的差别, 合理地利用Feynman传播函数构造时间平移算子, 导出了相对论性等时方程的厄密位势. 从而使等时方程成为一个相对论性的Schrödinger方程, 其哈密顿量是一个厄密的微分-积分算子. 计算了最小电磁耦合下的一级等时位势. 在两个粒子的质量比趋于无限时方程自然退化为Dirac方程.     

波传播算法在量子力学中的应用及其数值模拟

波传播算法是研究电磁场传播的常用方法,量子波传播算法是在波传播算法的基础上进行改进用以计算量子力学中薛定谔方程演化的算法。文章主要介绍了量子波传播算法的大概思路,并以一维无限深势阱、一维方势垒、含时薛定谔方程为例给出了通用的分析过程,通过与薛定谔方程的严格解析解进行对比,并给出了微观粒子的概率波函数随时间的演化图像,验证了该算法的正确性有效性。量子波传播算法编程方面并不复杂,具有结构简单、实用性强等特点。     

粒子自旋问题的辛算法研究

将辛算法应用于求解量子力学中自旋问题的含时薛定谔方程,自编程序在微机上进行了计算。结果表明,辛算法是用于求解含时薛定谔方程等一类偏微分方程的一种好的数值计算法。     

强场一维模型问题的保Wronskian守恒算法

提出辛算法是保Wronskian守恒的算法,把辛算法应用于强激光场一维模型的计算中,结果显示,Wronskian保持不变,与理论分析一致。     

An improved symplectic precise integration method for analysis of the rotating rigid–flexible coupled system

This paper presents an improved symplectic precise integration method (PIM) to increase the accuracy and keep the stability of the computation of the rotating rigid–flexible coupled system. Firstly, the generalized Hamilton's principle is used to establish a coupled model for the rotating system, which is discretized and transferred into Hamiltonian systems subsequently. Secondly, a suitable symplectic geometric algorithm is proposed to keep the computational stability of the rotating rigid–flexible coupled system. Thirdly, the idea of PIM is introduced into the symplectic geometric algorithm to establish a symplectic PIM, which combines the advantages of the accuracy of the PIM and the stability of the symplectic geometric algorithm. In some sense, the results obtained by this method are analytical solutions in computer for a long span of time, so the time-step can be enlarged to speed up the computation. Finally, three numerical examples show the stability of computation, the accuracy of solving stiff equations and the capability of solving nonlinear equations, respectively. All these examples prove the symplectic PIM is a promising method for the rotating rigid–flexible coupled systems.     

Algorithm for molecular dynamics simulations of spin liquids

A new symplectic time-reversible algorithm for numerical integration of the equations of motion in magnetic liquids is proposed. It is tested and applied to molecular dynamics simulations of a Heisenberg spin fluid. We show that the algorithm exactly conserves spin lengths and can be used with much larger time steps than those inherent in standard predictor-corrector schemes. The results obtained for time correlation functions demonstrate the evident dynamic interplay between the liquid and magnetic subsystems.     

N体问题的几种数值算法比较

对N体问题的数值积分中的Runge-Kutta-Fehlberg法(简称RKF法)、辛算法和厄米算法在N体问题中应用时引起的能量误差、半长径和偏心率的变化进行比较.结果发现:RKF法精度最高,但长时间内有误差积累;辛算法无人工耗散,能较好保持能量误差的稳定性;厄米算法虽然误差较大,但构造简单,耗机时较少.     

Symplectic Euler Method for Nonlinear High Order Schrödinger Equation with a Trapped Term

In this paper, we establish a family of symplectic integrators for a class of high order Schrödinger equations with trapped terms. First, we find its symplectic structure and reduce it to a finite dimensional Hamilton system via spatial discretization. Then we apply the symplectic Euler method to the Hamiltonian system. It is demonstrated that the scheme not only preserves symplectic geometry structure of the original system, but also does not require to resolve coupled nonlinear algebraic equations which is different from the general implicit symplectic schemes. The linear stability of the symplectic Euler scheme and the errors of the numerical solutions are investigated. It shows that the semi-explicit scheme is conditionally stable, first order accurate in time and $2l^{th}$ order accuracy in space. Numerical tests suggest that the symplectic integrators are more effective than non-symplectic ones, such as backward Euler integrators.     

A conservative numerical scheme for solving an autonomous Hamiltonian system

A new numerical scheme is proposed for solving Hamilton’s equations that possesses the properties of symplecticity. Just as in all symplectic schemes known to date, in this scheme the conservation laws of momentum and angular momentum are satisfied exactly. A property that distinguishes this scheme from known schemes is proved: in the new scheme, the energy conservation law is satisfied for a system of linear oscillators. The new numerical scheme is implicit and has the third order of accuracy with respect to the integration step. An algorithm is presented by which the accuracy of the scheme can be increased up to the fifth and higher orders. Exact and numerical solutions to the two-body problem, calculated by known schemes and by the scheme proposed here, are compared.     

Conservation Quantities of the Explicit Symplectic Scheme for Time-evolution of Quantum System

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Pseudospectral method with symplectic algorithm for the solution of time-dependent SchrSdinger equations

A pseudospectral method with symplectic algorithm for the solution of time-dependent Schrodinger equations （TDSE） is introduced. The spatial part of the wavefunction is discretized into sparse grid by pseudospectral method and the time evolution is given in symplectic scheme. This method allows us to obtain a highly accurate and stable solution of TDSE. The effectiveness and efficiency of this method is demonstrated by the high-order harmonic spectra of one-dimensional atom in strong laser field as compared with previously published work. The influence of the additional static electric field is also investigated.     

辛格式在强激光场一维模型问题计算中的应用

 将辛算法推广到复辛空间，指出了辛算法保定态Schr-dinger方程的Wronskian守恒。将辛算法应用于强场一维模型的计算中，并与Runge-Kutta法作了比较。结果显示，辛算法保持定态Schr-dinger方程的Wronskian守恒，适合于在充分 远空间上计算线性无关解，是计算强激光场一维模型的合理的数值方法。     

辛几何算法在计算非磁化等离子体中波传播轨迹时的应用

为了在数值计算中保持哈密顿系统的辛几何结构不变,利用辛几何算法得到了在线性哈密顿系统中射线追踪方程的一般辛差分格式。通过具体算例,利用辛几何算法计算了波在非磁化等离子体中的传播轨迹,并且与传统Runge-Kutta-Fehlberg算法所得结果进行了比较。利用辛几何算法所得传播轨迹与解析解一致,其色散函数值的误差随时间线性增长,能在长时间内保持色散函数值在一个很小的误差范围内。利用传统的Runge-Kutta-Fehlberg算法所得传播轨迹与解析解不一致,其误差随时间做大幅振荡增加。计算结果表明辛几何算法在保持传播轨迹和色散函数值方面具有独特的优势。