利用时域递归辅助变量法计算极光激发参数

本文阐述了极光系统混型激发过程的时域表示及其谱分析方法，着重探讨使用时域递归辅助变量法计算极光参数。与传统排递归谱估计方法相比较，本文介绍的方法显出它的优越性。经改进后，该算法适用于估算时变参数，因而可以对极光过程的变化进行跟踪研究，利用方法对测量所得的极光亮度数据进行处理，结果确定了激发参数变化的存在。并说明了它们随时间变化的过程。     

蒙特卡洛法研究随机粗糙表面的光散射特性

本文采用蒙特卡洛(M-C)数值模拟,生成起伏高度满足高斯分布的随机粗糙表面。借助Kirchhoff近似,并在综合考虑辐射传输、光学及电磁学有关理论的基础上,利用M-C方法计算了符合高斯分布的一维随机粗糙表面的单次和多次光散射分布,模型结合射线追踪法考虑了粗糙表面的遮蔽效应。结果表明在考虑多次散射时,存在后向散射增强现象,该结论与实验结果相吻合,证明本文数值模拟方法的正确性。     

Au表面等离子体激元激发的扫描探针电子能谱

结合扫描隧道显微镜（STM）与电子能谱仪是实现表面微区元素分析的途径之一．我们将环形电子能量分析器和三维扫描探针系统相结合,建立了一台扫描探针电子能谱仪(SPEES)．通过测量针尖近场发射束流激发的Au表面能量损失谱,我们用研究了Au原子的等离子体激元激发现象．进一步通过改变针尖－样品距离,我们研究了Au等离子体激元峰与弹性散射峰的强度比随针尖－样品距离变化的关系．研究结果发现该强度比与针尖－样品距离的关系并不是单调变化,而是在一个特定位置存在极大．     

BNCT蒙特卡洛剂量计算的混合网格算法研究

在硼中子俘获治疗(BNCT)的蒙特卡洛(MC)剂量计算中,通常使用单一的网格模式,如16mm,8mm,4mm.使用细网格计算资源太大,使用粗网格,计算精度不够,为此,根据粒子穿透深度和计数量的变化梯度,采用混合网格模拟计算,达到了细网格的精度,时间仅为细网格的37%.     

蒙特卡洛模拟漫辐射时两种确定表面发射方向方法的比较

介绍一种有效的确定能束发射方向的方法——切球法.分析传统方法和切球法确定发射方向的原理及实施过程,说明切球法更为方便.采用2种方法对一简单的几何模型的角系数进行蒙特卡洛计算,所得结果与文献中积分结果进行比较,说明了切球法的可行性,计算精度能满足工程要求.同时对2种方法的计算耗时进行比较,切球法可以节省计算时间.将切球法应用到复杂系统中其优越性将会得到更加充分体现.     

强耦合表面极化子的激发能量

采用线性组合算符方法及幺正变换方法研究了电子与表面光学(SO)声子和体纵光学(LO)声子均为强耦合的表面极化子的激发态性质.计算了体系的有效哈密顿量、振动频率和体系由基态向第一激发态跃迁所需的激发能量.     

镁原子碰撞激发微分截面和Stokes参数的理论研究

基于相对论扭曲波理论方法,并利用新发展的处理极化电子碰撞激发的计算程序REIE06, 系统计算了中性镁原子基态3s^{2 1}S₀到激发态3s3p ¹P₁, 3s4p ¹P₁的电子碰撞激发微分截面和角关联(Stokes)参数,计算过程中系统地考虑了相对论效应、电子关联效应等. 部分计算结果与已有的实验和理论结果进行了比较,得到了较好的一致性.     

氩离子原子过程参数的系统计算与评估：Ⅰ电子碰撞激发

利用准相对论扭曲波玻恩近似加交换方法，在组态平均近似下，系统地计算了类氢、类氦、类锂氩离子n≤6的各组态之间的碰撞激发过程截面。并和已有的理论结果进行了详细的对比分析。计算结果和相对论扭曲波近似的计算结果符合得很好，相对偏差一般都小于10％。由于没有考虑共振效应。计算的结果与强耦合方法的计算结果在入射电子能量较低的情况下有较大偏差，其他情况则符合较好，相对偏差一般在15％以内。该方法可以方便地计算大量应用所需的原子过程参数。     

激光在近表面弹性性质梯度变化的材料中激发超声波的数值分析

激光激发超声波为评价材料近表面弹性性质提供了有效的手段. 考虑到由于冲击硬化、表面热处理、表面氧化等引起的金属材料近表面层弹性性质的变化，建立了一种激光在基底上的梯度材料中激发超声波的理论模型. 用有限元方法模拟了热弹条件下脉冲激光作用于材料上表面激发出的超声波及其传播过程，研究了近表面层离散的层数对超声波的产生和传播的影响，并分别讨论了表面层“变硬”和“变软”两种情况下声表面波的模式变化及用二维傅里叶变换得到各模式的色散曲线. 为进一步研究近表面层的弹性性质建立合理的计算模型及材料性质的反演提供了理论依 关键词： 超声波 有限元法 近表面弹性性质 色散     

氩离子原子过程参数的系统计算与评估：I 电子碰撞激发

 利用准相对论扭曲波玻恩近似加交换方法，在组态平均近似下，系统地计算了类氢、类氦、类锂氩离子n≤6的各组态之间的碰撞激发过程截面，并和已有的理论结果进行了详细的对比分析。计算结果和相对论扭曲波近似的计算结果符合得很好，相对偏差一般都小于10%。由于没有考虑共振效应，计算的结果与强耦合方法的计算结果在入射电子能量较低的情况下有较大偏差，其他情况则符合较好，相对偏差一般在15%以内。该方法可以方便地计算大量应用所需的原子过程参数。     

蒙特卡罗模拟四极阱中原子的参变激发

在中性原子的磁囚禁实验中,磁阱线圈的电流噪声会激发磁阱中的原子运动,势必对原子团的温度和寿命产生不可忽视的影响。对于非简谐阱,这种激发具有能量选择特性,它又取决于电流噪声的频谱分布。选择了实验中常用的四极阱为研究对象,用直接模拟蒙特卡罗方法来模拟四极阱中原子运动的参变激发现象,得到了原子温度与原子数损失随激发频率的变化关系,并进一步计算了两个共振峰处原子温度随调制时间和调制深度的变化曲线。此外,还研究了弹性碰撞速率对参变激发过程中原子温度上升的影响。这些结果对四极阱参变激发的实验有较好的参考价值。     

连续能量共轭加权蒙特卡罗动态参数计算

本文开展基于连续能量共轭加权蒙特卡罗的堆芯动态参数计算研究,这些参数主要包括缓发中子有效份额、瞬发中子代时间和瞬发中子衰减常数,在目前普遍采用的迭代裂变概率（IFP）的基础上,扩展原有IFP方法中共轭通量的选择,比较径迹长度估计、碰撞估计、吸收估计和tally记数估计的差别,及协方差和方差权重计算.同时,给出多个概率区间的动态参数分布范围,对迭代裂变概率法进行深入的研究,对比并给出下一代事件估计计数和不同中间代迭代裂变概率估计计数对计算结果的影响,从中得出合适的迭代代数.相关程序在计算完成后自动输出各种粒子分布状况统计.     

Quantification of surface effects: Monte Carlo simulation of REELS spectra to obtain surface excitation parameter

The surface excitation effect is investigated by using the quantum mechanical frame work of complex self-energy of electrons which interact with a bounded semi-infinite medium. In the self-energy formalism, differential inverse inelastic mean free path (DIIMFP) has contributions from bulk and surface plasmons. Monte Carlo simulation of the interaction of electrons with a solid medium and surface has been performed. The surface excitation parameter (SEP) is then obtained from the simulated reflection electron energy loss spectroscopy (REELS) spectra. The calculated SEP results by Monte Carlo simulation are compared with the previous calculations of total surface excitation probability, which was estimated by a numerical integration of surface term of DIIMFP. The contribution merely due to surface excitations towards REELS spectra is extracted by subtracting the two Monte Carlo simulated REELS spectra that based on the two models of electron inelastic scattering, i.e. a full surface model (SM) and a pure bulk model (BM). The surface excitations found to be significant at low energy losses and diminish at higher energy losses whereas the bulk plasmon contributions show opposite behavior and are negligible at lower energy losses. The average number of surface excitations is then evaluated by the computation of ratio of the integrated surface contribution to the elastic peak. The calculated results for Ag are found to be reasonably in agreement with our previous results for total probability of surface excitations and other reported experimental data for SEP. Surface correction factor (SCF) is calculated using SEP for several metals and is compared with the reported ratio of SCF with Ni sample as reference.     

Monte Carlo simulation for Multi-Mode Elastic Peak Electron Spectroscopy of crystalline materials: Effects of surface structure and excitation

The Multi-Mode Elastic Peak Electron Spectroscopy (MM-EPES) analysis is confined to incoherent electron elastic scattering and the use of variable primary energy. This experimental method is very sensitive to the surface region of the sample. However, for quantitative interpretation, the MM-EPES method needs jointly a Monte Carlo (MC) computer simulation of electron trajectories in the solid. In the present work, we proposed a new approach to calculate the percentage η_e of elastic reflected electrons by the surface of a sample. This simulation takes into account the surface effects (i.e. surface plasmon), and the atoms arrangement in the substrate. The concept of the surface excitation parameter (SEP) is also presented. Computer simulations were performed on the three low index single crystals of Cu, Au, Si and Ag. The results confirm that the distribution of substrate atoms, according to the crystallographic structure, influences the intensity measured by EPES.A simple prediction formula was proposed to calculate η_e for elastic electrons entering in a Retarding Field Analyzer (RFA) spectrometer which is the apparatus giving experimentally numerical values of the percentage η_e.     

The Convergence of Markov Chain Monte Carlo Methods: From the Metropolis Method to Hamiltonian Monte Carlo

From its inception in the 1950s to the modern frontiers of applied statistics, Markov chain Monte Carlo has been one of the most ubiquitous and successful methods in statistical computing. The development of the method in that time has been fueled by not only increasingly difficult problems but also novel techniques adopted from physics. Here, the history of Markov chain Monte Carlo is reviewed from its inception with the Metropolis method to the contemporary state‐of‐the‐art in Hamiltonian Monte Carlo, focusing on the evolving interplay between the statistical and physical perspectives of the method.     

Error Estimation in the Histogram Monte Carlo Method

We examine the sources of error in the histogram reweighting method for Monte Carlo data analysis. We demonstrate that, in addition to the standard statistical error which has been studied elsewhere, there are two other sources of error, one arising through correlations in the reweighted samples, and one arising from the finite range of energies sampled by a simulation of finite length. We demonstrate that while the former correction is usually negligible by comparison with statistical fluctuations, the latter may not be, and give criteria for judging the range of validity of histogram extrapolations based on the size of this latter correction.     

材料中氦泡迁移-融合的蒙特卡罗模拟及其参数优化

基于迁移-融合机制, 建立了一套用于模拟材料中氦泡生长行为的蒙特卡罗程序, 探讨了时间步长等控制参数对演化的影响。 研究指出,在考察此类参数对计算的影响时必须考虑氦的初始分布,另外指出在选取邻居半径时除了要考虑到初始分布外还要考虑邻居更新的快慢。 The evolution of helium bubbles in materials has been simulated by Monte Carlo methods based on the migration coalescence mechanism. The influences of simulation parameters on the results are studied. It is found that the initial depth distribution must be considered when assessing the parameters influence, and the frequency of updating neighbor list should also be taken into account when selecting the cutoff range for neighbors.     

用分子自组装技术制备的单电子器件的Monte Carlo模拟

用分子自组装技术制备出纳米金单电子器件,并测量了其伏安特性,根据单电子系统的半经典理论,用MonteCarlo法对其结果进行了模拟.结果表明,模拟出的伏安曲线与实测的伏安曲线有较好的一致性,反映了模拟方法用于单电子器件研究的合理性,此外发现,虽然单电子器件两电极间含有众多的纳米粒子,但在低压区,其伏安特性只与少数纳米粒子有关 关键词： 单电子器件 MonteCarlo模拟 分子自组装     

二元合金表面偏析的Monte Carlo方法模拟

详细介绍了二元合金表面偏析的Monte Carlo模拟方法,并应用改进的分析型嵌入原子模型结合Monte Carlo方法模拟研究了Pd-Au合金表面成分及其剖面成分分布,发现Au在表面偏析,并同已有实验结果进行了比较.     

Varian 2300C 直线加速器6 MV X线的蒙特卡罗模拟

摘要: 利用先进的蒙特卡罗治疗头模拟程序BEAMnrc, 依据商家提供的详细设计资料, 集成多项优化模拟参数, 对医用直线加速器射线束传输部分进行了模拟, 获得与测量数据一致的模拟结果。 对复杂多叶光栏模型进行了建模, 模拟了非规则野的剂量分布, 以用于后续研究工作。 Based on the detail head structure designing provided by the manufacture, the ray transmission of VARIAN Clinic 2300C 6 MV X beam was simulated by Monte Carlo code, BEAMnrc. To accelerate the simulation efficiency, multiple optimized parameters were optimized. The simulated and the measured data were well coincident. The dose distribution of a complicated irregular field formed by MLC (Multi Leaf Collimators) was simulated, which are the base for further research work.