非定常粒子输运蒙特卡罗散射源分层抽样方法

定常粒子输运蒙特卡罗并行计算是成功的,因为粒子游动是独立的,可以把模拟的粒子数等分到每个处理器去.然而,对非定常问题,由于每个时间步涉及散射源和几何网格的通讯,它严重的制约了并行规模,导致并行不可扩展.研究了两种算法,采用自适应分配处理器,提高了加速比和处理器的利用率;采用蒙特卡罗分层抽样大大降低了处理器之间散射源的通讯量,并行可扩展性显著改善,取得了理想的加速比.     

蒙特卡罗粒子输运程序JMCT研制

介绍了具有自主知识产权的蒙特卡罗(MC)粒子输运程序JMCT的初步研制成果。JMCT基于三维组合几何支撑软件框架JCOGIN,采用模块化,分成多层管理结构,可处理多群碰撞和连续能量碰撞,可进行粒子并行和区域分解并行两种并行方法,并具有良好的可扩展性和高速通信技术,同时配有可视化建模前处理软件。介绍了JMCT采用的多群物质碰撞机制,展示了程序模拟计算测试模型的结果,与MCNP程序计算结果一致。JMCT串行计算速度相比MCNP提高了约3 倍;在20 480个处理器核上模拟2109样本,并行效率可达70%。     

闪光X射线照相蒙特卡罗程序的并行化

研究了闪光X射线辐射照像蒙特卡罗程序(FXRMC)在MPI平台下的并行计算实现,给出了实现过程中并行随机数的产生方法。对并行程序的测试结果表明:并行程序与串行程序结果一致,加速比比较理想,呈线性增长,并行效率在16个处理器上可达80%以上。算例的结果说明了并行化可有效地解决程序计算散射技术性能时的耗时问题,从而有效化解FXRMC耗时和大规模计算的困难,提高了FXRMC程序的计算规模和计算速度,达到了研究要求。 (Institute of Fluid Physics, CAEP, P. O. Box 919-105, Mianyang 621900, China)     

耗散粒子动力学GPU并行计算研究

研究了耗散粒子动力学基于计算统一设备架构的图形处理器(GPU)并行计算的实施.对其中涉及的算法映射模型、Cell-List法数组的并行化更新、随机数生成、存储器访问优化、负载平衡等进行了详细的讨论.进一步模拟了Poiseuille流动和突扩突缩流动,从而验证了GPU计算结果的正确性.计算结果表明,相对于基于中央处理器的串行计算,在耗散粒子动力学中实施GPU并行计算可以获得约20倍的加速比.     

基于机群系统的薄膜淀积并行计算

基于集群并行系统,实现了运用蒙特卡罗方法模拟100×100×100个原子Si衬底Al薄膜淀积过程的并行计算.采用了重叠的区域分解法和异步通信的有效并行计算策略,将区域的合理划分与薄膜淀积的空间填补的拓扑几何机理结合起来,着重减少通信耗费,提高算法的并行性能,大量地缩短了薄膜淀积模拟计算时间,从而为运用计算机方法模拟薄膜淀积、完成薄膜材料淀积的预测提供了更高效的手段.     

基于OpenMP的3维粒子模拟并行计算

基于OpenMP标准分别设计了粒子模拟方法中电磁场计算、粒子运动求解、电荷密度和电流密度更新的并行计算实现算法。在多核计算机上对所设计并行算法进行了性能测试和分析,根据分析结果在3维并行粒子模拟软件CHIPIC3D上实现了基于OpenMP的并行计算功能,并应用其对一种扩展互作用振荡器进行了基于OpenMP的并行模拟和基于OpenMP/MPI混合模式的并行模拟。模拟结果表明并行算法正确并能取得较高的加速比。     

三维电磁粒子模拟并行计算的研究

三维电磁粒子模拟基于时域有限差分算法（FDTD）和PIC（particle-in-cell）方法.根据FDTD和PIC方法的特点,可以将整个模拟区域分割为多个子区域,每个计算进程模拟计算一个子区域,通过消息传递交换子区域的边界数据从而实现并行计算这一基本思路,完成了并行算法的设计,并分析了并行加速比的影响因素.在三维电磁粒子模拟软件CHIPIC3D上实现了该并行算法并验证了算法的正确性,最后应用CHIPIC3D并行版本对磁绝缘线振荡器和相对论速调管两种典型的高功率微波源器件进行了模拟,证明了该并行算法能取 关键词： 电磁粒子模拟 时域有限差分 并行计算 高功率微波源     

用区域分解算法结合蒙特卡罗法求坦克温度场和红外辐射出射度

本文将区域分解算法和蒙特卡罗法相结合，求坦克温度场和红外辐射出射度．采用蒙特卡罗法计算辐射传递系数，可以考虑界面的复杂辐射特性，如：镜反射、各向异性发射、各向异性反射等；可直接考虑界面的复杂几何特性，如:相互遮挡、太阳入射方向上的投影面积等．引入辐射传递系数，分离了计算的难点，使得在时间域（计算步骤）上能把整个问题分解为若干个子问题并行处理、在空间域（计算区域）上将坦克分解为若干个子区域，缩小计算规模，并可使用多个处理器并行计算；同时减轻了蒙特卡罗法编程的难度，缩短了计算时间．     

3维全电磁粒子软件NEPTUNE中的并行计算方法

 介绍了NEPTUNE软件采用的一些并行计算方法：采用“块-网格片”二层并行区域分解方法,使计算规模能够扩展到上千个处理器核。基于复杂几何特征采用自适应技术并行生成结构网格,在原有规则区域的基础上剔除无效网格,大幅降低了存储量和并行执行时间。在经典的Boris和SOR迭代方法基础上,采用红黑排序和几何约束,提出了非规则区域上的Poisson方程并行求解方法。采用这些方法后,当使用NEPTUNE软件模拟MILO器件时,可在1 024个处理器核上获得51.8%的并行效率。     

多物理耦合计算中动态输运问题高效蒙特卡罗模拟方法

多物理耦合计算在众多领域都有重要应用.如果其包含粒子输运过程,用蒙特卡罗方法模拟粒子输运常占据大部分的计算时间,因此多物理耦合计算中动态输运问题的高效蒙特卡罗模拟方法意义重大,其不可避免地依赖于大规模并行.基于动态输运问题的特点,本文提出了两种新方法:一是针对输运燃耗耦合计算的新型计数规约算法;二是动态输运计算样本数自适应算法.两种算法都能在保持计算结果基本不变的前提下使计算时间大幅减少,从而提高了效率.     

氦离子低温预辐照对不锈钢中氦泡生长抑制作用的Monte Carlo模拟研究

实验中已发现氦离子低温预辐照不锈钢材料能有效抑制高温辐照阶段的氦泡生长,但这一结果一直缺少理论解释.基于持续注入粒子的三维格子气模型,采用Monte Carlo模拟方法研究了不同温度模式对氦泡生长行为的影响.研究发现,计算结果能很好地再现氦离子低温预注入抑制高温氦泡生长的实验现象,其原理为低温预注入时材料中形成了较高数密度的小氦泡,由于氦泡数量较多从而限制了氦泡平均尺寸的增大.     

Two-dimensional small particles coupled by dipolar interactions

We study the effect of the dipolar coupling on the magnetic properties of two small interacting ferromagnetic particles. Each particle is a two-dimensional array of Ising spins with a central spin surrounded by a variable number of shells. The coupling between spins inside each particle is ferromagnetic and the dipolar interaction between the particles is determined as a function of the number of shells, temperature, and distance between their centers. We investigate the system by mean-field approximation and Monte Carlo simulations. The dipolar interaction is calculated in two ways, one assuming effective spins in the centers of the particles, and the other directly computing the interactions among all the pairs of spins, one in each particle. We show that the difference in the corresponding dipolar energies is a power law on the distance with exponent 5. We calculate the magnetization and susceptibility as a function of temperature, number of shells and distance between the particles’ centers. We show that the critical temperature increases with the number of spins in each particle, and it is more noticeable in the mean-field calculations than in the Monte Carlo simulations.     

光子计数深度获取系统误差机理研究和矫正

采用两路光子时间到达点构建光纤式光子计数伪随机码深度获取系统.为了研究降低深度误差的方法,以高斯函数为激光回波脉冲,计算瞬时概率密度函数,引入"时间行走"效应数学模型,推导深度误差克拉美罗下限.随着激光回波能量的增大,深度误差先降低再增大,并且码长越长,深度误差越小.采用理论推导的累积分布函数,生成光子时间到达点,蒙特卡洛仿真伪随机序列光子探测过程,结果大于理论数值模拟,符合克拉美罗下界原理.17组标定实验表明:由于目标表面特性的不同而导致探测到激光回波中光子数的浮动,该浮动引发光子"时间行走"效应,并带来伪随机码深度获取系统的互相关函数的整体偏移.采用数值拟合方程拟合不同光子计数比例值下的深度误差,测量得到的光子计数比例值,代入拟合的矫正方程,矫正后的深度均方误差下降至1cm.     

金属壁与介质窗之间次级电子倍增效应的研究

高功率盒形窗内的TM11模法向电场对次级电子倍增现象具有较大的影响,特别是在介质窗片与金属波导壁相对的区域,易发生双面次级电子倍增.采用蒙特卡罗粒子模拟方法,研究了法向电场作用下氧化铝陶瓷窗片与铜波导壁之间的双面倍增敏感曲线、倍增阈值电压、粒子数量的演变过程以及粒子运动轨迹.通过对相关参数的分析,获得了金属壁与陶瓷窗片之间双面谐振倍增和非谐振倍增的规律以及双面倍增向单面倍增转变的特点.此研究可为分析窗片失效机理提供理论依据.     

Density of states for the lowest landau level of a three-dimensional disordered system

A Quantum Monte Carlo investigation of a one-dimensional two band model with strong correlations in one band is presented. This two band model can be considered as a one-dimensional realization of the highT _c cuprates. In particular, the densities in the two bands, the formation of magnetic moments and the spin-spin correlations are studied as a function of particle number. The Quantum Monte Carlo results are compared with a simple mean field theory describing antiferromagnetic correlations, a variational Gutzwiller type calculation and a mapping to an effective one band model.     

Differences between fixed time step and kinetic Monte Carlo methods for biased diffusion

We consider biased diffusion in a one-dimensional lattice and compare results obtained with fixed time step and kinetic Monte Carlo methods. Spurious dispersion and particle position correlation appear with the fixed time step Monte Carlo approach. The mentioned correlation increases with time. We demonstrate that the correct results, that correspond to a time step that tends to zero, are obtained using the kinetic Monte Carlo method. The conclusions also apply to biased diffusion in two or more dimensions and to random deposition.     

Order-disorder transition in nanoscopic semiconductor quantum rings

Using the path integral Monte Carlo technique we show that semiconductor quantum rings with up to six electrons exhibit a temperature, ring diameter, and particle number dependent transition between spin ordered and disordered Wigner crystals. Because of the small number of particles the transition extends over a broad temperature range and is clearly identifiable from the electron pair correlation functions.     

The robustness in dynamics of out of equilibrium bidirectional transport systems with constrained entrances

Macroscopic and microscopic long-distance bidirectional transfer depends on connections between entrances and exits of various transport mediums. Persuaded by the associations, we introduce a small system module of Totally Asymmetric Simple Exclusion Process including oppositely directed species of particles moving on two parallel channels with constrained entrances. The dynamical rules which characterize the system obey symmetry between the two species and are identical for both the channels. The model displays a rich steady-state behavior, including symmetry breaking phenomenon. The phase diagram is analyzed theoretically within the mean-field approximation and substantiated with Monte Carlo simulations. Relevant mean-field calculations are also presented. We further compared the phase segregation with those observed in previous works, and it is examined that the structure of phase separation in proposed model is distinguished from earlier ones. Interestingly, for phases with broken symmetry, symmetry with respect to channels has been observed as the distinct particles behave differently while the similar type of particles exhibits the same conduct in the system. For symmetric phases, significant properties including currents and densities in the channels are identical for both types of particles. The effect of symmetry breaking occurrence on the Monte Carlo simulation results has also been examined based on particle density histograms. Finally, phase properties of the system having strong size dependency have been explored based on simulations findings.     

Exact monte carlo method for continuum fermion systems

We offer a new proposal for the Monte Carlo treatment of many-fermion systems in continuous space. It is based upon diffusion Monte Carlo with significant modifications: correlated pairs of random walkers that carry opposite signs, different functions "guide" walkers of different signs, the Gaussians used for members of a pair are correlated, and walkers can cancel so as to conserve their expected future contributions. We report results for free-fermion systems and a fermion fluid with 14 3He atoms, where it proves stable and correct. Its computational complexity grows with particle number, but slowly enough to make interesting physics within the reach of contemporary computers.     

Diffusion in heterogeneous lattices

We present here the results of our investigations of particle diffusion over different heterogeneous lattices with deep and shallow adsorption sites. A general analytical expression for chemical diffusion coefficient has been derived for a number of inhomogeneous lattices of different dimensionality and symmetry. We have calculated coverage dependencies of diffusion coefficients. The analytical data have been compared with the numerical data obtained by the kinetic Monte Carlo simulations. Almost perfect agreement between the respective results has been found.