二维稳态辐射传输方程的有限差分求解法

针对扩散光学层析在小动物成像中的应用问题并基于混浊介质空间光子三维散射的实际物理效应,提出的二维稳态辐射传输方程的有限差分数值求解新方法.在此基础上,研究了不同的空间剖分网格和角度离散密度对求解准确度的影响,并通过将所提方法与蒙特卡洛模拟进行比对,验证方法的正确性.研究表明:在均匀组织体内,当离散角度达到一定数量时,由辐射传输方程的有限差分解获得的透射面和侧面的光子密度对空间网格大小并不敏感,而在反射面上光子密度计算则需要较密的空间网格才能够达到一定准确度.本研究为发展基于辐射传输方程的扩散光学层析理论奠定了基础.     

二维稳态辐射传输方程的有限差分求解法

针对扩散光学层析在小动物成像中的应用问题并基于混浊介质空间光子三维散射的实际物理效应,提出的二维稳态辐射传输方程的有限差分数值求解新方法.在此基础上,研究了不同的空间剖分网格和角度离散密度对求解准确度的影响,并通过将所提方法与蒙特卡洛模拟进行比对,验证方法的正确性.研究表明：在均匀组织体内,当离散角度达到一定数量时,由辐射传输方程的有限差分解获得的透射面和侧面的光子密度对空间网格大小并不敏感,而在反射面上光子密度计算则需要较密的空间网格才能够达到一定准确度.本研究为发展基于辐射传输方程的扩散光学层析理论奠定了基础.     

一种可扩展的三维半导体器件并行数值模拟算法

在基于漂移-扩散模型的三维半导体器件数值模拟中,通过有限体积法进行数值离散,采用完全耦合的牛顿迭代求解非线性代数方程组,并使用基于代数多重网格预条件子的GMRES方法求解牛顿迭代中的线性方程组,构造一种稳健且高度可扩展的非结构四面体网格上求解半导体方程的并行算法.基于PHG平台实现该算法的并行计算程序,并对PN结和MOS场效应晶体管等问题进行了最大网格规模达到5亿单元、最大并行规模达到1 024进程的大规模数值模拟实验,结果表明,该算法计算效率高,可扩展性好.     

半导体器件数值模拟中电子连续性方程的求解算法

针对电子连续性方程的离散代数方程组,对离散线性系统的矩阵进行分析,得到矩阵的三类特点;针对大规模电子连续性方程的离散方程组,采用预处理Krylov子空间方法进行求解,并比较和分析几类预处理方法的效果。结果表明：代数多重网格(AMG)预处理Krylov子空间方法在求解离散电子连续性方程方面非常有效。开展AMG预处理Krylov子空间方法求解离散电子连续性方程的大规模并行可扩展性测试,比较和分析了AMG方法中三类关键算法参数的选取。     

辐射扩散计算方法若干研究进展

辐射流体力学研究辐射的传输对流体运动的影响,并在此条件下研究流体的运动规律.实际应用问题中辐射流体力学所描述的是非常复杂的物理过程,数值模拟是主要的研究手段之一.模拟通常采用流体计算和辐射计算分裂求解的方法.讨论求解辐射扩散方程时迫切需要解决的一些计算方法问题,包括大变形网格上扩散计算格式与非线性迭代方法,并简要介绍部分研究进展.     

耦合辐射的三维热化学非平衡流数值模拟

发展耦合辐射的三维热化学非平衡流场计算方法,可用于非结构网格.采用Jameson有限体积法求解耦合辐射源项的三维N-S方程.辐射源项通过求解辐射输运方程(Radiative Transport Equation RTE)获得.在空间方向上离散后,采用有限体积法求解辐射输运方程.化学模型包含11个组元,20个化学反应.采用该数值方法计算MUSES-C模型在速度为11.6 km·s^-1时的绕流流场及前驻点处的辐射热流密度.并通过对比,分析热辐射对流场的影响.     

粒子输运方程的确定论计算方法

针对实际应用中辐射和中子输运数值模拟,讨论球一维和柱二维几何粒子输运方程确定论计算方法的研究现状,包括离散纵标、球谐函数、迭代加速、并行计算等方法.重点讨论输运计算方法所取得的若干研究进展,包括离散纵标求积组、自适应时间离散格式、本征值迭代求解方法、简化球谐函数方法、修正的子网格隅角平衡方法、灰体综合加速方法、迭代初值选取方法、输运与扩散耦合方法、基于预估校正的并行格式等.简要介绍了相关输运计算程序的研制情况,并分析输运计算方法存在的难点,提出待开展研究的内容.     

海洋声学中三维抛物方程非均匀网格模型

在海洋声学中,三维抛物方程模型可以有效考虑三维空间的声传播效应。然而,采用三维抛物方程模型分析三维空间内的声传播问题时,计算时间较长,并且需要消耗较大的计算机内存,因此给远距离声场的快速精确计算带来了很大困难。为此,将非均匀网格Galerkin离散化方法用于三维直角坐标系下的水声抛物方程模型中,深度算子和水平算子Galerkin离散方式由均匀网格变为非均匀网格。仿真结果表明,三维直角坐标系下非均匀网格离散的抛物方程模型,在保持计算精度、提高计算速度的同时,可以实现远距离声场的快速预报。另外,针对远距离局部海底地形与距离有关的三维声传播问题,给出了声场快速计算方法;在海底保持水平的区域,采用经典Kraken模型,重构抛物方程算法的初始场,随后依次递推求解地形与距离有关海底下的三维声场。采用改进模型,证明了远距离楔形波导声强增强效应。      

三维笛卡儿坐标系中Lagrange流体力学的显式相容有限元方法(英文)

将Caramana等人提出的相容算法思想和有限元方法相结合,提出三维笛卡儿坐标系中Lagrange流体力学的显式相容有限元方法.采用三线性六面体单元和交错网格进行空间离散,利用质量集中进行显式求解,无需求解线性代数方程组.时间离散可采用两步显式Runge-Kutta格式.用边人工粘性消除激波振荡,用子网格扰动压力抑制网格的非物理变形.给出若干标准算例.数值算例表明,该方法具有较高的计算精度和计算效率,同时具有很好的对称性和总能量守恒性,总能量计算误差为计算机浮点计算截断误差.     

二维半线性扩散反应方程的高精度全隐格式及其多重网格方法

针对二维非定常半线性扩散反应方程，空间导数项采用四阶紧致差分公式离散，时间导数项采用四阶向后Euler公式进行离散，提出一种无条件稳定的高精度五层全隐格式.格式截断误差为O（τ⁴+τ²h²+h⁴），即时间和空间均具有四阶精度.对于第一、二、三时间层采用Crank-Nicolson方法进行离散，并采用Richardson外推公式将启动层时间精度外推到四阶.建立适用于该格式的多重网格方法，加快在每个时间层上迭代求解代数方程组的收敛速度，提高计算效率.最后通过数值实验验证格式的精确性和稳定性以及多重网格方法的高效性.     

Three-dimensional elliptic solvers for interface problems and applications

Second-order accurate elliptic solvers using Cartesian grids are presented for three-dimensional interface problems in which the coefficients, the source term, the solution and its normal flux may be discontinuous across an interface. One of our methods is designed for general interface problems with variable but discontinuous coefficient. The scheme preserves the discrete maximum principle using constrained optimization techniques. An algebraic multigrid solver is applied to solve the discrete system. The second method is designed for interface problems with piecewise constant coefficient. The method is based on the fast immersed interface method and a fast 3D Poisson solver. The second method has been modified to solve Helmholtz/Poisson equations on irregular domains. An application of our method to an inverse interface problem of shape identification is also presented. In this application, the level set method is applied to find the unknown surface iteratively.     

On the use of discrete wavelet transform for solving integral equations of acoustic scattering

In this paper, the discrete wavelet transform (DWT) is used to solve the dense system of equations which arises from integral equation of acoustic scattering. The DWT using appropriate wavelet family for acquiring larger sparsification of the system matrix is used to obtain a sparse approximation to the transformed matrix that is used in place of the original matrix in an iterative solver. Alternatively DWT is also used to design sparse preconditioners for an iterative method. Also, DWT-based preconditioners are constructed to accelerate iterative Krylov subspace methods. Convergence rates and number of operations are discussed for each case.

     

Schur-decomposition for 3D matrix equations and its application in solving radiative discrete ordinates equations discretized by Chebyshev collocation spectral method

The Schur-decomposition for three-dimensional matrix equations is developed and used to directly solve the radiative discrete ordinates equations which are discretized by Chebyshev collocation spectral method. Three methods, say, the spectral methods based on 2D and 3D matrix equation solvers individually, and the standard discrete ordinates method, are presented. The numerical results show the good accuracy of spectral method based on direct solvers. The CPU time cost comparisons against the resolutions between these three methods are made using MATLAB and FORTRAN 95 computer languages separately. The results show that the CPU time cost of Chebyshev collocation spectral method with 3D Schur-decomposition solver is the least, and almost only one thirtieth to one fiftieth CPU time is needed when using the spectral method with 3D Schur-decomposition solver compared with the standard discrete ordinates method.     

Development of a Stokes flow solver robust to large viscosity jumps using a Schur complement approach with mixed precision arithmetic

We develop an iterative solution technique for solving Stokes flow problems with smooth and discontinuous viscosity structures using a three dimensional, staggered grid finite difference discretization. Two preconditioned iterative methodologies are applied to the saddle point arising from the discrete Stokes problem. They consist of a velocity–pressure coupled approach (FC) and a decoupled, Schur complement approach (SC). Within both of these methods, we utilize either the scaled BFBt, or an identity matrix scaled by the local cell viscosity (LV) to define a preconditioner for the Schur complement. Additionally, we propose to use a mixed precision Krylov kernel to improve the convergence by reducing round-off error. In this approach, standard double precision is used during the application of the preconditioner, whilst higher precision arithmetic is used to define the matrix vector product, dot products and norms required by the Krylov method. In our Krylov kernel, we utilize quad precision arithmetic which is emulated via the double–double precision method. We consider several simplified geodynamic problems with a viscosity contrast to demonstrate the robustness and scalability of our solution methods. Through a careful choice of stopping conditions, we are able to quantitatively compare the residuals between the SC and FC approaches. We examine the trade-off relationship between the number of outer iterations required for convergence, and the computational cost per iteration, for the each solution methods. We find that it is advantageous to use the FC approach utilizing relaxed tolerances for solution of the sub-problems, combined with the LV preconditioner. We also observed that in general, the SC approach is more robust than FC and that BFBt is more robust than LV when used in our numerical experimental. In addition, our mixed precision method produces improved convergence rates of Arnoldi type Krylov subspace methods without a drastic increasing the computational time. The usage of a high precision Krylov kernel is found to be useful for the solver associated with the velocity sub-problem.     

不可压缩流基于块预处理的并行有限元计算

发展了一个模拟非定常不可压缩粘性流的并行有限元求解器,时间离散使用具有二阶精度的隐式中点格式,基于三维非结构四面体网格剖分,使用高阶混合有限元离散速度场（P2）和压力场（P1）.全离散格式产生的代数方程组是大型、稀疏、非对称和病态的,基于修正的压力对流扩散预处理（PCD）和精心设计的子问题迭代执行策略,采用预处理的GMRES迭代法来高效求解线性方程组.利用相同的子问题迭代策略,同时给出基于最小二乘交换子（LSC）预处理的并行效率对比.大量数值算例验证了算法的精度、可扩展性和可靠性.三维驱动方腔流模拟结果（Re=3200.0）清晰地显示了方腔流中主涡（PE）、下游二次涡（DSE）、上游二次涡（USE）、侧壁涡（EWV）和TGL涡的存在.     

Efficient algebraic multigrid for migration–diffusion–convection–reaction systems arising in electrochemical simulations

The article discusses components and performance of an algebraic multigrid (AMG) preconditioner for the fully coupled multi-ion transport and reaction model (MITReM) with nonlinear boundary conditions, important for electrochemical modeling. The governing partial differential equations (PDEs) are discretized in space by a combined finite element and residual distribution method. Solution of the discrete system is obtained by means of a Newton-based nonlinear solver, and an AMG-preconditioned BICGSTAB Krylov linear solver. The presented AMG preconditioner is based on so-called point-based classical AMG. The linear solver is compared to a standard direct and several one-level iterative solvers for a range of geometries and chemical systems with scientific and industrial relevance. The results indicate that point-based AMG methods, carefully designed, are an attractive alternative to more commonly employed numerical methods for the simulation of complex electrochemical processes.     

A fast parallel Poisson solver on irregular domains applied to beam dynamics simulations

We discuss the scalable parallel solution of the Poisson equation within a Particle-In-Cell (PIC) code for the simulation of electron beams in particle accelerators of irregular shape. The problem is discretized by Finite Differences. Depending on the treatment of the Dirichlet boundary the resulting system of equations is symmetric or ‘mildly’ nonsymmetric positive definite. In all cases, the system is solved by the preconditioned conjugate gradient algorithm with smoothed aggregation (SA) based algebraic multigrid (AMG) preconditioning. We investigate variants of the implementation of SA-AMG that lead to considerable improvements in the execution times. We demonstrate good scalability of the solver on distributed memory parallel processor with up to 2048 processors. We also compare our iterative solver with an FFT-based solver that is more commonly used for applications in beam dynamics.     

Computational analysis and diagonal preconditioning for the discrete dipole approximation on surface

The construction of a matrix for the discrete dipole approximation (DDA) on surface and its relationship to an iterative solver is analyzed. It is shown that the spectral characteristics of the DDA for free space and surface correlates to different convergence characteristics. Compared with the free space DDA, when a surface is introduced, both the dipole polarizability matrix and the reflection–interaction matrix contributes to the diagonal/off-diagonal element, and solvability of the iterative method is related to several physical parameters such as incident angle, polarization, and refractive indices. Finally, we propose a diagonal preconditioning technique and show the effectiveness of the preconditioned to a semiconductor pattern with isolated contaminant which is assumed to be PSL, Si₃N₄, and Si. The result shows that when there is difference in the refractive index, the diagonal preconditioning reduces the total computation time up to 27% for low refractive index cases. However the result shows limitation for the higher refractive index cases.     

A novel iterative direct-forcing immersed boundary method and its finite volume applications

We present a novel iterative immersed boundary (IB) method in which the body force updating is incorporated into the pressure iterations. Because the body force and pressure are solved simultaneously, the boundary condition on the immersed boundary can be fully verified. The computational costs of this iterative IB method is comparable to those of conventional IB methods. We also introduce an improved body force distribution function which transfers the body force in the discrete volume of IB points to surrounding Cartesian grids totally. To alleviate the demanding computational requirements of a full-resolved direct numerical simulation, a wall-layer model is presented. The accuracy and capability of the present method is verified by a variety of two- and three-dimensional numerical simulations, ranging from laminar flow past a cylinder and a sphere to turbulent flow around a cylinder. The improvement of the iterative IB method is fully demonstrated and the influences of different body force distribution strategies is discussed.     

Parallel finite element simulations of incompressible viscous fluid flow by domain decomposition with Lagrange multipliers

A parallel approach to solve three-dimensional viscous incompressible fluid flow problems using discontinuous pressure finite elements and a Lagrange multiplier technique is presented. The strategy is based on non-overlapping domain decomposition methods, and Lagrange multipliers are used to enforce continuity at the boundaries between subdomains. The novelty of the work is the coupled approach for solving the velocity–pressure-Lagrange multiplier algebraic system of the discrete Navier–Stokes equations by a distributed memory parallel ILU (0) preconditioned Krylov method. A penalty function on the interface constraints equations is introduced to avoid the failure of the ILU factorization algorithm. To ensure portability of the code, a message based memory distributed model with MPI is employed. The method has been tested over different benchmark cases such as the lid-driven cavity and pipe flow with unstructured tetrahedral grids. It is found that the partition algorithm and the order of the physical variables are central to parallelization performance. A speed-up in the range of 5–13 is obtained with 16 processors. Finally, the algorithm is tested over an industrial case using up to 128 processors. In considering the literature, the obtained speed-ups on distributed and shared memory computers are found very competitive.