Quantum Monte Carlo Study of Frustrated Spin Chain under External Field

In this paper a stochastic series expansion quantum Monte Carlo algorithm is used to study a frustrated spin chain with diagonal next-nearest-neighbor interactions. The detailed balance conditions are carefully analyzed to improve the efficiency of simulation process. As an application of this algothrim, the total magnetization, the static structure factor and spin-stiffness are calculated for a certain set of system parameters as a function of external field strength.     

Quantum Monte Carlo Study of Frustrated Spin Chain Under External Field

In this paper a stochastic series expansion quantum Monte Carlo algorithm is used to study a frustrated spin chain with diagonal next-nearest-neighbor interactions. The detailed balance conditions are carefully analyzed to improve the efficiency of simulation process. As an application of this algothrim, the total magnetization, the static structure factor and spin-stiffness arecalculated for a certain set of system parameters as a function of external field strength.     

一维亚铁磁混合自旋链的磁特性的Monte Carlo模拟

基于一维自旋链模型,采用Monte Carlo方法对具有反铁磁相互作用的自旋一I和自旋-3／2交替混合的亚铁磁系统进行模拟计算,研究单离子各向异性对系统磁特性的影响．模拟结果发现：基态时系统的磁化强度在外加磁场作用下呈现出阶梯状,并获得了自旋-1和自旋-3／2交替混合的亚铁磁系统相图．最后,通过对系统能量和自旋组态的研究,解释了该系统中出现的阶梯效应和相图．     

热辐射输运问题的高效蒙特卡罗模拟方法

惯性约束聚变研究中,热辐射光子在介质中的输运以及热辐射光子与介质的相互作用是重要研究课题,蒙特卡罗方法是该类问题的重要研究手段之一.隐式蒙特卡罗方法虽然能正确地模拟热辐射在介质中的输运过程,但当模拟重介质(材料的吸收系数大)问题时,该方法花费的计算时间将变得很长,导致模拟效率很低.本文以离散扩散蒙特卡罗方法为基础,开发了"离散扩散蒙特卡罗方法辐射输运模拟程序",可以较好地解决重介质区的计算效率问题,但是离散扩散蒙卡罗方法在模拟轻介质区时精度不够高.辐射输运问题中通常既有轻介质也有重介质,为了能同时解决蒙特卡罗方法模拟的效率和精度问题,本文研究了离散扩散蒙特卡罗方法与隐式蒙特卡罗方法相结合的模拟方法,并提出了新的扩散区与输运区界面处理方法,研制了混合蒙特卡罗方法的辐射输运模拟程序.典型辐射输运问题模拟显示:在模拟重介质问题时,该程序能大幅缩短模拟时间,且能取得与隐式蒙特卡罗方法一致的结果;在模拟轻重介质均存在的问题时,与隐式蒙特卡罗方法相比,混合蒙特卡罗方法的模拟精度与其相当且计算效率同样能够得到显著提升.     

Auxiliary-field Monte Carlo methods

I discuss Monte Carlo algorithms for quantum many-body systems that employ an auxiliary field to linearize a two-body interaction. These reduce the evaluation of the partition function to sampling many one-body evolutions in a fluctuating field. Fermions and bosons are treated on an equal footing. Applications to potential models and to quantum spin systems are discussed. This work was supported in part by the National Science Foundation, grants PHY82-07332 and PHY85-05682. The potential-model studies were done in collaboration with G. Sugiyama, while A. Khan and T. Troudet were responsible for the work on the quantum spin systems.     

Monte Carlo method and sensitivity estimations

It is shown that, starting from any existing Monte Carlo algorithm for estimation of a physical quantity A, it is possible to implement a simple additional procedure that simultaneously estimates the sensitivity of A to any problem parameter. The corresponding supplementary cost is very low as no additional random sampling is required. The principle is presented on a formal basis and simple radiative transfer examples are used for illustration.     

The kinetic process of non-smooth substrate thin film growth via parallel Monte Carlo method

A Monte Carlo simulation model of thin film growth based on parallel algorithm is presented. Non-smooth substrate with special defect mode is introduced in such a model. The method of regionalizing is used to divide the substrate into sub-regions. This method is supposed to be modulated according to the defect mode. The effects of surface defect mode and substrate temperature, such as the nucleation ratio and the average island size, are studied through parallel Monte Carlo method. The kinetic process of thin film growth in the defect mode is also discussed. Results show that surface defect mode contributes to crystal nucleation. Analyzing parallel simulation results we find that density defect points, substrate temperature and the number of processors contribute decisively to the parallel efficiency and speedup. According to defect mode we can obtain large grain size more feasibly and the parallel algorithm of this model can guide the non-smooth substrate simulation work.     

Monte Carlo study on bilayer thin films magnetic properties dependence with discontinouos anisotropy parameters

In the last few years there has been significant interest in the field of thin films, due to numerous specific phenomena related to the low dimension of these systems, and to the large opportunities in development of high technologies based on their specific magnetic and electronic properties. When dealing with systems of reduced dimensionality it is important to take into account the influence of magnetic anisotropies. In this paper we investigate the magnetic properties of bilayer thin film. This behavior is modeled using Monte Carlo simulations, in the Extended Anisotropic Heisenberg Model. The magnetization, out-of-plane and in-plane magnetic susceptibilities, and also the specific heat bearings according to temperature are investigated in order to find the potential magnetic ordering phases and the critical temperatures, for two sets parameter assignments. For quasi-uniform anisotropy parameters of the film we detect the ferromagnetism-paramagnetism transition and then, by changing the model parameters values, we relieve a short range ferromagnetic ordering phase arising from the antiferromagnetic base layer coupling influence and from easy-plane anisotropy discontinuity on the layers interface.      

Surface reconstruction in reactive dynamics: A kinetic Monte Carlo approach

The oscillatory CO oxidation reaction on the restructuring surface of Pt(1 0 0) is studied through a mesoscopic kinetic Monte Carlo (KMC) approach. The present model is an extension of the standard ZGB model with specific attention to the emergence of oscillations in surface reactions. A square and a purely hexagonal lattice are used as substrates on which the CO oxidation reaction steps take place. The dynamics of the reaction on the two substrates exhibit the ZGB kinetic phase transitions, at different kinetic parameter values for each substrate. Surface reconstruction is modelled through switching between the two lattice types. Oscillations are produced in those parametric areas where the steady state concentrations on the two substrates are considerably different. The parametric area where notable oscillations are observed is narrow, but is greatly enhanced when different sticking coefficients of oxygen are taken into account. CO diffusion introduced microscopically to the model on the hexagonal lattice shifts the kinetic transition points and increases considerably the time needed to reach the steady state.     

锶热原子束二维准直的动力学过程的蒙特卡罗模拟及实验研究

在考虑随机因素的情况下, 应用蒙特卡罗方法在理论上详细研究了锶原子束二维激光准直的动力学过程. 综合考虑原子横向发散角、初始原子位置、纵向速度分布、同位素等因素, 获得了激光二维准直后的原子横向空间分布的模拟结果以及随准直光失谐、光功率等参量因素的变化. 通过与实验数据比较, 理论值和实验值很好相符, 显示蒙特卡罗方法可以精确地描述锶原子束二维准直的动力学过程. 为原子束激光二维准直的精确控制, 高精度原子钟系统的优化, 提供了一种理论分析方法. 关键词： 二维准直 蒙特卡罗方法 横向空间分布     

Modelling of an obliquely deposited thin film in three dimensions by kinetic Monte Carlo method

A simulation of the growth of an obliquely deposited thin film in a three-dimensional lattice was made using kinetic Monte Carlo method. Cu growth in three dimensions on a (001) substrate with high deposition rates has been simulated in this model. We mainly investigated the variation of three-dimensional morphology and microstructure offilms with incidence angle of sputtered flux. The relation of roughness and densities of films with incidence angle was also investigated. The simulation results show that the surface roughness increases and the relative density of thin film decreases with increasing incidence angle, respectively; the columnar structures were separated by void regions for large incidence angle and high deposition rate. The simulation results are in good agreement with experimental results.However, the orientation angle of columns is not completely consistent with the classical tangent rule.     

求解中子动力学方程的加权蒙特卡罗方法

为了实现基于蒙特卡罗方法的中子动力学计算,在传统的直接蒙特卡罗动力学方法的基础上,提出了一种加权蒙特卡罗动力学方法。该方法通过引入粒子权重的概念,隐式考虑中子俘获反应和裂变反应过程中中子数目的变化,避免了模拟粒子的数目随时间的变化,降低了统计偏差,消除了程序计算过程中粒子的存库操作,提高了计算精度。基于单能点堆模型,开发了中子动力学计算程序NECP-Dandi,进行了大量数值验证与分析,包括无缓发中子、单组缓发中子、六组缓发中子、正阶跃反应性引入、负阶跃反应性引入、正脉冲反应性、负脉冲反应性和正线性反应性引入等情况。数值结果表明,相比于直接蒙特卡罗动力学方法,加权蒙特卡罗动力学方法在计算结果的精度和计算效率上有较为明显的改进,程序结构更为简洁。     

用蒙特卡罗方法研究生物组织中的光分布

本文利用蒙特卡罗方法研究准直光束通过生物组织时其内部光吸收剂量分布的特点．计算模型设定的条件为：组织与其边界折射率不同、组织为纵向有一定宽度的层状结构．理论的计算模拟结果已同组织模拟体的实验结果作了比较，两者能较好的吻合．     

蒙特卡罗临界计算全局计数效率新算法研究

为提高蒙特卡罗临界计算时全局计数的整体效率, 对比分析了新提出的均匀计数密度算法、均匀径迹数密度算法和原有的均匀裂变点算法. 以大亚湾核反应堆pin-by-pin模型的全局体平均通量计数和中子沉积能计数为例, 前两种算法较均匀裂变点算法都获得了整体效率的提高. 上述算法已经在自主开发的并行蒙特卡罗输运程序JMCT上予以实现.     

Monte carlo simulation of magnetization and coercivity of free magnetic clusters

Based on Monte Carlo method, the oscillatory behaviour of the average magnetic moment as a function of the cluster sizes and the temperature dependences of magnetic moment with different sizes have been studied. It is found that the oscillations superimposed on the decreasing moment are associated with not only the geometrical structure effects but also the thermal fluctuation. The hystereses and thermal coercivities for free clusters with zero and finite uniaxial anisotropies have been calculated. The simulated thermal dependence of the coercivity is consistent with the experimental result, but does not fit the T^α law in the whole temperature range. It is evident that an easy magnetization direction and an anisotropy resulting from the spin configurations exist in the free clusters with the pure exchange interaction, which is also proved by the natural angle and energy distribution of clusters. A systematic theoretical analysis is also made to establish the relationship between natural angle and coercivity.     

A Monte Carlo method for estimating the correlation exponent

We propose a Monte Carlo method for estimating the correlation exponent of a stationary ergodic sequence. The estimator can be considered as a bootstrap version of the classical Hill estimator. A simulation study shows that the method yields reasonable estimates.     

Fully parallel code for Monte Carlo simulation

We present a fully parallel version of Monte Carlo simulation of the Ising model using the Metropolis algorithm. In the 3-dimensional version the performance can be enhanced by a factor >20 in 16-bit word processors relative to other multispin codes. This factor could be further increased if implemented in 64-bit word computers.     

Monte Carlo technique for very large ising models

Rebbi's multispin coding technique is improved and applied to the kinetic Ising model with size 600*600*600. We give the central part of our computer program (for a CDC Cyber 76), which will be helpful also in a simulation of smaller systems, and describe the other tricks necessary to go to large lattices. The magnetizationM atT=1.4*T _c is found to decay asymptotically as exp(-t/2.90) ift is measured in Monte Carlo steps per spin, and M(t = 0) = 1 initially.     

热辐射输运问题的隐式蒙特卡罗方法求解

热辐射与物质相互作用及辐射光子在物质中的传输是惯性约束聚变研究中的重要课题. 介绍了基于隐式蒙特卡罗方法的辐射输运方程,在该方程的积分-微分形式基础上,推导了利于蒙特卡罗方法模拟的等价的积分输运方程;基于积分方程设计数值模拟流程,编写三维蒙特卡罗数值模拟程序;针对热辐射输运典型问题及benchmark问题开展了数值实验,计算结果验证了方法的适应性及程序的正确性. 关键词： 热辐射 惯性约束聚变 输运方程 隐式蒙特卡罗     

铬原子束横向一维激光冷却的蒙特卡罗方法仿真

激光汇聚铬原子沉积实验中,铬原子束准直度的好坏非常重要.利用蒙特卡罗随机思想选取原子轨迹初始条件,将⁵²Cr原子以外的其他同位素、纵向速度分布和横向发散角等因素综合考虑,对铬原子束横向一维激光冷却进行了优化分析.经过与均匀取值法比较,这种方法能够更好地体现原子运动的不确定性,挑选出不参与冷却过程的同位素,使考察界面内原子束的横向位置分布更好的符合实验结果.结果显示,冷却过程中其他同位素的存在使原子束横向位置分布的中心最大值减小9.3%,半高宽增加11%,并且增加轮廓曲线的基底. 关键词： 激光冷却 蒙特卡罗方法 铬原子束