离子发动机交换电荷离子返流的粒子模拟

 建立了离子发动机羽流的物理模型,采用粒子网格对羽流中的交换电荷离子的分布进行了模拟,电场方程使用完全近似格式的代数多重网格方法求解。利用计算设备统一架构技术开发出一套基于图形处理器的3维并行粒子模拟程序。计算结果表明,交换电荷离子在径向扩张型电势结构下会向束流区外运动,一部分交换离子在电场力作用下会向发动机上游运动,从而形成返流。发动机上游区域的交换电荷数密度与束流等离子体数密度相比降低了3~4个数量级。通过降低电子温度可有效降低返流电流。     

Er3+/Ce3+共掺碲铋酸盐玻璃的制备及光谱特性提高研究

采用高温熔融退火法制备了系列 80TeO₂-10Bi₂O₃-10TiO₂-0.5Er₂O₃-xCe₂O₃ (x=0,0.25, 0.5,0.75,1.0 mol%)和(80-y) TeO₂-10Bi₂O₃-10TiO₂-yWO₃-0.5Er₂O₃-0.75Ce₂O₃ (y=3,6,9,12 mol%)的碲铋酸盐玻璃.测试了玻璃样品400-1700 nm范围内的吸收光谱, 975 nm抽运下的上转换发光谱和1.53 μm波段荧光谱, 以及808 nm激励下的Er³⁺离子荧光寿命和无掺杂玻璃样品的Raman光谱, 并结合Judd-Ofelt理论和McCumber理论计算了Er³⁺离子光谱参数.结果表明, 在掺Er³⁺碲铋酸盐玻璃中引入Ce³⁺离子进行Er³⁺/Ce³⁺共掺, 通过Er³⁺离子⁴I_11/2能级与Ce³⁺离子²F_5/2 能级间基于声子辅助的能量传递过程,可以有效抑制Er³⁺离子上转换发光并明显增强其 1.53 μm波段荧光;同时,在现有Er³⁺/Ce³⁺共掺玻璃组分基础上引入WO₃, 可进一步提高1.53 μm波段荧光并展宽其荧光发射谱. 研究结果对于获取优异光谱特性的宽带掺Er³⁺光纤放大器玻璃基质具有实际意义.     

4H-SiC NMOS电子、质子辐照数值模拟

 分析了高能电子、质子对4H-SiC的损伤机理,建立了4H-SiC NMOS器件物理模型。电子、质子辐照效应模型。应用ISE-TCAD软件进行数值模拟计算,得出在能量为2.5 MeV、注量为5×10¹³ cm^-2的电子辐照及能量为6.5 MeV、注量为2×10¹⁴ cm^-2的质子辐照下,4H-SiC NMOS转移特性曲线和亚阈值漏电流曲线变化的初步规律。数值模拟结果与相同条件下Si NMOS实验结果吻合较好。     

高离化态硫离子光谱的理论分析

 在考虑组态相互作用的基础上,利用包含相对论修正的Hartree-Fock(HFR)理论对S⁸⁺-S¹³⁺离子的谱线波长及加权振子强度等有关原子参数进行了系统计算,并与最新的实验观测和其它理论计算结果进行了比较。计算结果表明：S⁸⁺-S¹¹⁺的各个原子态在LS耦合下纯度很高,随着离化度的增大,S¹²⁺和S¹³⁺离子的部分原子态能级出现混合,组态相互作用逐渐增强。通过对实验结果的分析,识别出32条实验谱线,其中大多数谱线来自S⁸⁺-S¹³⁺离子的2s²2p^k-2s2p^k+1和2s2p^k+1-2s2p^k+2(k=0,1,2,3,4)之间的跃迁,理论计算结果与实验谱线波长之间的绝对误差大多数都在实验的有效分辨力以内。     

Ti+(CO2)2Ar和Ti+(CO2)n(n=3-7)络合物离子的红外光解离光谱 (cited: 1)

利用脉冲激光溅射-超声分子束载带方法制备了气相Ti⁺(CO₂)₂Ar和Ti⁺(CO₂)_n(n=3-7)络合物离子．采用红外光解离光谱研究了这些选定的质量离子的振动光谱． 对于每一种络合物离子, 在CO伸缩振动频率范围都观察到了振动峰,表明这些离子具有插入的OTi⁺CO(CO₂)_n-1结构． 对于n≦5的OTi⁺CO(CO₂)_n-1离子,其CO振动和CO₂的反对称伸缩振动频率都比自由的CO和CO₂的频率要高,表明CO和CO₂配体与中心金属离子之间主要是静电相互作用．实验结果还表明TiO⁺可以直接络合五个配体(1个CO和4个CO₂分子)．对于n=2络合物体系,除了插入的OTi⁺CO(CO₂)结构以外,还观察到了具有弯曲结构的OCO-Ti⁺-OCO异构体的存在     

晶体电光和非线性光学效应的离子基团理论(Ⅱ)——利用(IO3)-1离子基团的分子轨道计算α-LiIO3晶体的倍频系数

本文对碘酸盐晶体的倍频效应提出了一个(IO₃)^-1离子基团模型,并用(IO₃)^-1离子基团的分子轨道计算了α-LiIO₃的倍频系数,计算值和实验值符合得很好。由此得出以下结论:碘酸盐晶体的倍频效应主要由(IO₃)^-1离子基团和它的共价键轨道所决定。而在(IO₃)^-1离子基团中,对倍频效应作出主要贡献的是碘的孤对电子轨道和氧的|2σ>,|2P_y>轨道。     

单晶YSZ的Xe+离子辐照效应研究

 200keV Xe⁺离子辐照使单晶YSZ由无色透明变成紫色透明，结果表明，能量为200keV，注量为1×10¹⁷cm^-22的Xe⁺离子辐照YSZ单晶产生的损伤高达350dpa，在损伤区产生高密度的缺陷，但仍然没有发生非晶化转变。吸收光谱测试结果表明，产生吸收带的注量阈值大约为10¹⁶cm^-2。注量为1×10¹⁶cm^-2和1×10¹⁷cm^-2的样品，吸收带峰值分别位于522nm和497nm。光吸收带可能与Zr阳离子最近邻的氧空位捕获电子形成的F型色心和Y阳离子近邻的氧离子捕获空穴形成的V型色心有关。     

类铍离子低激发态等电子系列的能量、精细结构和超精细结构

采用多组态相互作用方法及Rayleigh-Ritz 变分方法，并考虑相对论修正和质量极化效应，获得了类铍离子等电子系列（Z=4-10）低激发态1s²2p2p ¹D^e和1s²2p3p ³P^e的相对论能量。同时还计算了精细结构和超精细结构。计算结果与其他理论和实验符合的很好。     

AsO+同位素离子X2∑+和A2∏电子态的多参考组态相互作用方法研究

采用包含Davidson修正多参考组态相互作用(MRCI)方法结合价态范围内的最大相关一致基As/aug-cc-pV5Z和O/aug-cc-pV6Z, 计算了AsO⁺ (X²∑⁺)和AsO⁺(A²∏)的势能曲线. 利用AsO⁺离子的势能曲线在同位素质量修正的基础上, 拟合出了同位素离子⁷⁵As¹⁶O⁺和⁷⁵As¹⁸O⁺的两个电子态光谱常数. 对于X²∑⁺态的主要同位素离子⁷⁵As¹⁶O⁺, 其光谱常数R_e, ω_e, ω_ex_e, B_e和α_e分别为 0.15770 nm, 1091.07 cm^-1, 5.02017 cm^-1, 0.514826 cm^-1和0.003123 cm^-1; 对于A²∏态的主要同位素离子⁷⁵As¹⁶O⁺, 其T_e, R_e, ω_e, ω_ex_e, B_e和α_e分别为5.248 eV, 0.16982 nm, 776.848 cm^-1, 6.71941 cm^-1, 0.443385 cm^-1和0.003948 cm^-1. 这些数据与已有的实验结果均符合很好. 通过求解核运动的径向薛定谔方程, 找到了J=0时AsO⁺(X²∑⁺)和AsO⁺(A²∏)的前20个振动态. 对于每一振动态, 还分别计算了它的振动能级、转动惯量及离心畸变常数, 并进行了同位素质量修正, 得到各同位素离子的分子常数. 这些结果与已有的实验值非常一致. 本文对于同位素离子⁷⁵As¹⁶O⁺(X¹∑⁺), ⁷⁵As¹⁸O⁺(X¹∑⁺), ⁷⁵As¹⁶O⁺(A¹∏)和⁷⁵As¹⁶O⁺(A¹∏)的光谱常数和分子常数属首次报导.     

离子辐照产生的空位型缺陷对Si中B原子热扩散的影响

使用二次离子质谱仪分析了附加的空位型缺陷对单晶Si中注入B原子热扩散的影响. Si中B原子是通过30keV B离子室温注入而引入的, 注入剂量为2×10¹⁴cm^－2. Si中附加的空位型缺陷通过两种方式产生: 一是采用40或160keV He离子注入单晶Si到剂量5×10¹⁶cm^－2,并经800°C退火1h; 二是采用0.5MeV F或O离子辐照单晶Si到剂量5×10¹⁵cm^－2.结果显示, 不同方式产生的附加的空位型缺陷均能抑制注入的B原子在随后热激活退火中发生瞬间增强扩散效应, 并且抑制的效果依赖于离子的种类和离子的能量. 结合透射电子显微镜和卢瑟福背散射分析结果对以上抑制效应进行了定性的讨论.     

An efficient mixed-precision,hybrid CPU–GPU implementation of a nonlinearly implicit one-dimensional particle-in-cell algorithm

Recently, an implicit, nonlinearly consistent, energy- and charge-conserving one-dimensional (1D) particle-in-cell method has been proposed for multi-scale, full-f kinetic simulations [G. Chen et al., J. Comput. Phys. 230 (18) (2011)]. The method employs a Jacobian-free Newton–Krylov (JFNK) solver, capable of using very large timesteps without loss of numerical stability or accuracy. A fundamental feature of the method is the segregation of particle-orbit computations from the field solver, while remaining fully self-consistent. This paper describes a very efficient, mixed-precision hybrid CPU–GPU implementation of the 1D implicit PIC algorithm exploiting this feature. The JFNK solver is kept on the CPU in double precision (DP), while the implicit, charge-conserving, and adaptive particle mover is implemented on a GPU (graphics processing unit) using CUDA in single-precision (SP). Performance-oriented optimizations are introduced with the aid of the roofline model. The implicit particle mover algorithm is shown to achieve up to 400 GOp/s on a Nvidia GeForce GTX580. This corresponds to 25% absolute GPU efficiency against the peak theoretical performance, and is about 100 times faster than an equivalent single-core CPU (Intel Xeon X5460) compiler-optimized execution. For the test case chosen, the mixed-precision hybrid CPU–GPU solver is shown to over-perform the DP CPU-only serial version by a factor of ～100, without apparent loss of robustness or accuracy in a challenging long-timescale ion acoustic wave simulation.     

High accuracy digital image correlation powered by GPU-based parallel computing

A sub-pixel digital image correlation (DIC) method with a path-independent displacement tracking strategy has been implemented on NVIDIA compute unified device architecture (CUDA) for graphics processing unit (GPU) devices. Powered by parallel computing technology, this parallel DIC (paDIC) method, combining an inverse compositional Gauss–Newton (IC-GN) algorithm for sub-pixel registration with a fast Fourier transform-based cross correlation (FFT-CC) algorithm for integer-pixel initial guess estimation, achieves a superior computation efficiency over the DIC method purely running on CPU. In the experiments using simulated and real speckle images, the paDIC reaches a computation speed of 1.66×10⁵ POI/s (points of interest per second) and 1.13×10⁵ POI/s respectively, 57–76 times faster than its sequential counterpart, without the sacrifice of accuracy and precision. To the best of our knowledge, it is the fastest computation speed of a sub-pixel DIC method reported heretofore.     

激波与火焰面相互作用数值模拟的GPU加速

为考察计算机图形处理器（GPU）在计算流体力学中的计算能力,采用基于CPU/GPU异构并行模式的方法对激波与火焰界面相互作用的典型可压缩反应流进行数值模拟,优化并行方案,考察不同网格精度对计算结果和计算加速性能的影响.结果表明,和传统的基于信息传递的MPI 8线程并行计算相比,GPU并行模拟结果与MPI并行模拟结果相同;两种计算方法的计算时间均随网格数量的增加呈线性增长趋势,但GPU的计算时间比MPI明显降低.当网格数量较小时（1.6×10⁴）,GPU计算得到的单个时间步长平均时间的加速比为8.6;随着网格数量的增加,GPU的加速比有所下降,但对较大规模的网格数量（4.2×10⁶）,GPU的加速比仍可达到5.9.基于GPU的异构并行加速算法为可压缩反应流的高分辨率大规模计算提供了较好的解决途径.     

Large-scale simulations on multiple Graphics Processing Units (GPUs) for the direct simulation Monte Carlo method

In this study, the application of the two-dimensional direct simulation Monte Carlo (DSMC) method using an MPI-CUDA parallelization paradigm on Graphics Processing Units (GPUs) clusters is presented. An all-device (i.e. GPU) computational approach is adopted where the entire computation is performed on the GPU device, leaving the CPU idle during all stages of the computation, including particle moving, indexing, particle collisions and state sampling. Communication between the GPU and host is only performed to enable multiple-GPU computation. Results show that the computational expense can be reduced by 15 and 185 times when using a single GPU and 16 GPUs respectively when compared to a single core of an Intel Xeon X5670 CPU. The demonstrated parallel efficiency is 75% when using 16 GPUs as compared to a single GPU for simulations using 30 million simulated particles. Finally, several very large-scale simulations in the near-continuum regime are employed to demonstrate the excellent capability of the current parallel DSMC method.     

Fast evaluation of Helmholtz potential on graphics processing units (GPUs)

This paper presents a parallel algorithm implemented on graphics processing units (GPUs) for rapidly evaluating spatial convolutions between the Helmholtz potential and a large-scale source distribution. The algorithm implements a non-uniform grid interpolation method (NGIM), which uses amplitude and phase compensation and spatial interpolation from a sparse grid to compute the field outside a source domain. NGIM reduces the computational time cost of the direct field evaluation at N observers due to N co-located sources from O(N²) to O(N) in the static and low-frequency regimes, to O(N log N) in the high-frequency regime, and between these costs in the mixed-frequency regime. Memory requirements scale as O(N) in all frequency regimes. Several important differences between CPU and GPU implementations of the NGIM are required to result in optimal performance on respective platforms. In particular, in the CPU implementations all operations, where possible, are pre-computed and stored in memory in a preprocessing stage. This reduces the computational time but significantly increases the memory consumption. In the GPU implementations, where handling memory often is a critical bottle neck, several special memory handling techniques are used to accelerate the computations. A significant latency of the GPU global memory access is hidden by implementing coalesced reading, which requires arranging many array elements in contiguous parts of memory. Contrary to the CPU version, most of the steps in the GPU implementations are executed on-fly and only necessary arrays are kept in memory. This results in significantly reduced memory consumption, increased problem size N that can be handled, and reduced computational time on GPUs. The obtained GPU–CPU speed-up ratios are from 150 to 400 depending on the required accuracy and problem size. The presented method and its CPU and GPU implementations can find important applications in various fields of physics and engineering.     

二维传热数值计算程序在图形卡上的实现

本文针对通用图形处理器(GPGPU)的特点,对二维传热数值求解算法及三类不同边界条件问题在GPU上的求解进行了分析.图形处理器是一种专用并行处理器,主要用于三维场景渲染加速,其结构和程序设计方式与CPU完全不同,但却比CPU具有更强的浮点运算能力和内存带宽.随着图形处理器可编程特性的发展,它已越来越超出原有的应用范围,向通用计算领域发展,成为一个新的研究领域.采用Jacobi迭代,能够在GPU上实现二维导热方程的求解.本文在已有研究的基础上,实现了二维导热计算的混合边界条件问题在GPU上的求解方法,通过计算时间的比较显示GPU在计算传热学中有良好应用前景.     

结构材料辐照损伤的分子动力学程序GPU并行化及优化

基于NIVIDIA公司的CUDA架构对结构材料辐照损伤的分子动力学程序在单个GPU上进行并行化,并对影响程序运行效率的相关因素进行分析和测试.经过一系列优化,当粒子数为两百万时,对比单CPU的执行时间,优化后的GPU程序其双精度加速比可达112倍,单精度加速比达到了三百倍,为后续扩展多GPU结构材料辐照损伤的分子动力学程序奠定基础.     

Monte Carlo integration on GPU

We use a graphics processing unit (GPU) for fast computations of Monte Carlo integrations. Two widely used Monte Carlo integration programs, VEGAS and BASES, are parallelized for running on a GPU. By using W ⁺ plus multi-gluon production processes at LHC, we test the integrated cross sections and execution time for programs written in FORTRAN and running in the CPU and those running on a GPU. The integrated results agree with each other within statistical errors. The programs run about 50 times faster on the GPU than on the CPU.     

Development of a GPU-based high-performance radiative transfer model for the Infrared Atmospheric Sounding Interferometer (IASI)

Satellite-observed radiance is a nonlinear functional of surface properties and atmospheric temperature and absorbing gas profiles as described by the radiative transfer equation (RTE). In the era of hyperspectral sounders with thousands of high-resolution channels, the computation of the radiative transfer model becomes more time-consuming. The radiative transfer model performance in operational numerical weather prediction systems still limits the number of channels we can use in hyperspectral sounders to only a few hundreds. To take the full advantage of such high-resolution infrared observations, a computationally efficient radiative transfer model is needed to facilitate satellite data assimilation. In recent years the programmable commodity graphics processing unit (GPU) has evolved into a highly parallel, multi-threaded, many-core processor with tremendous computational speed and very high memory bandwidth. The radiative transfer model is very suitable for the GPU implementation to take advantage of the hardware’s efficiency and parallelism where radiances of many channels can be calculated in parallel in GPUs.In this paper, we develop a GPU-based high-performance radiative transfer model for the Infrared Atmospheric Sounding Interferometer (IASI) launched in 2006 onboard the first European meteorological polar-orbiting satellites, METOP-A. Each IASI spectrum has 8461 spectral channels. The IASI radiative transfer model consists of three modules. The first module for computing the regression predictors takes less than 0.004% of CPU time, while the second module for transmittance computation and the third module for radiance computation take approximately 92.5% and 7.5%, respectively. Our GPU-based IASI radiative transfer model is developed to run on a low-cost personal supercomputer with four GPUs with total 960 compute cores, delivering near 4 TFlops theoretical peak performance. By massively parallelizing the second and third modules, we reached 364× speedup for 1 GPU and 1455× speedup for all 4 GPUs, both with respect to the original CPU-based single-threaded Fortran code with the –O₂ compiling optimization. The significant 1455× speedup using a computer with four GPUs means that the proposed GPU-based high-performance forward model is able to compute one day’s amount of 1,296,000 IASI spectra within nearly 10 min, whereas the original single CPU-based version will impractically take more than 10 days. This model runs over 80% of the theoretical memory bandwidth with asynchronous data transfer. A novel CPU–GPU pipeline implementation of the IASI radiative transfer model is proposed. The GPU-based high-performance IASI radiative transfer model is suitable for the assimilation of the IASI radiance observations into the operational numerical weather forecast model.     

Analysis of plasma photonic crystal with a tunable band gap using parallel method

This paper presents a parallel frequency-dependent finite-difference time-domain ((FD)²TD) method for plasma in the dispersive media. Results obtained with parallel and serial algorithms verify that parallel (FD)²TD has the same precision as the serial (FD)²TD, while the parallel approach could reduce the CPU time efficiently. A tunable filter is analyzed based on a one-dimensional photonic crystal containing a plasma defect by this method. The tunability of the photonic crystal filter can be achieved by adjusting the defect layer parameters instead of changing the dimension of photonic crystal.