A new level‐dependent coarse grid correction scheme for indefinite Helmholtz problems

In this paper, we construct and analyze a level‐dependent coarse grid correction scheme for indefinite Helmholtz problems. This adapted multigrid (MG) method is capable of solving the Helmholtz equation on the finest grid using a series of MG cycles with a grid‐dependent complex shift, leading to a stable correction scheme on all levels. It is rigorously shown that the adaptation of the complex shift throughout the MG cycle maintains the functionality of the two‐grid correction scheme, as no smooth modes are amplified in or added to the error. In addition, a sufficiently smoothing relaxation scheme should be applied to ensure damping of the oscillatory error components. Numerical experiments on various benchmark problems show the method to be competitive with or even outperform the current state‐of‐the‐art MG‐preconditioned Krylov methods, for example, complex shifted Laplacian preconditioned flexible GMRES. Copyright © 2013 John Wiley & Sons, Ltd.     

The parameter uniform numerical method for singularly perturbed parabolic reaction–diffusion problems on equidistributed grids

This article presents the study of singularly perturbed parabolic reaction–diffusion problems with boundary layers. To solve these problems, we use a modified backward Euler finite difference scheme on layer adapted nonuniform meshes at each time level. The nonuniform meshes are obtained by equidistribution of a positive monitor function, which involves the second-order spatial derivative of the singular component of the solution. The equidistributing monitor function at each time level allows us to use this technique to non-linear parabolic problems. The truncation error and the stability analysis are obtained. Parameter–uniform error estimates are derived for the numerical solution. To support the theoretical results, numerical experiments are carried out.     

求解Schrdinger方程的高阶紧致差分格式

基于Richardson外推法提出了一种求解Schrdinger方程的高阶紧致差分方法.该方法首先利用二阶微商的四阶精度紧致差分逼近公式对原方程进行求解,然后利用Richardson外推技术外推一次,得到了Schrdinger方程具有O(r~4+h~4)精度的数值解.通过Fourier分析方法证明了该格式是无条件稳定的.数值实验验证了该方法的高阶精度及有效性.     

Normal halogen dependence of 13C NMR chemical shifts of halogenomethanes revisited at the four‐component relativistic level

The ‘Normal Halogen Dependence’ of ¹³C NMR chemical shifts in the series of halogenomethanes is revisited at the four‐component relativistic level. Calculations of ¹³C NMR chemical shifts of 70 halogenomethanes have been carried out at the density functional theory (DFT) and MP2 levels with taking into account relativistic effects using the four‐component relativistic theory of Dirac‐Coulomb within the different computational methods (4RPA, 4OPW91) and hybrid computational schemes (MP2 + 4RPA, MP2 + 4OPW91). The most efficient computational protocols are derived for practical purposes. Relativistic shielding effect reaches as much as several hundreds of ppm for heavy halogenomethanes, and to account for this effect in comparison with experiment at the qualitative level, relativistic Dyall's basis sets of triple‐zeta quality or higher are to be used within the framework of the four‐component relativistic theory taking into account solvent effects. Relativistic geometrical optimization (as compared with the non‐relativistic level) is essential for the molecules containing at least two iodines at one carbon atom. Copyright © 2016 John Wiley & Sons, Ltd.     

A class of deformational flow test cases for linear transport problems on the sphere

A class of new benchmark deformational flow test cases for the two-dimensional horizontal linear transport problems on the sphere is proposed. The scalar field follows complex trajectories and undergoes severe deformation during the simulation; however, the flow reverses its course at half-time and the scalar field returns to its initial position and shape. This process makes the exact solution available at the end of the simulation, and facilitates assessment of the accuracy of the underlying transport scheme. A procedure to eliminate possible cancellations of errors when the flow reverses is proposed.     

A cell functional minimization scheme for parabolic problem

We are interested in a robust and accurate finite volume scheme for 2-D parabolic problems derived from the cell functional minimization approach. The scheme has a local stencil, is locally conservative, treats discontinuity rigorously and leads to a symmetric positive definite linear system. Since the scheme has both cell centered unknowns and cell edge unknowns, the computational cost is an issue and a parallel algorithm is then suggested based on nonoverlapping domain decomposition approach. The interface condition is of the Dirichlet–Robin type and has a parameter λ. By choosing this parameter properly, the convergence of the iteration process could be sped up. Numerical results for linear and nonlinear problems demonstrate the good performance of the cell functional minimization scheme and its parallel version on distorted meshes.     

带三次非线性项的四阶Schr(o)dinger方程的分裂多辛算法

对一类带三次非线性项的四阶Schr(o)dinger方程提出分裂多辛格式.其基本思想是将多辛算法和分裂方法相结合,既具有多辛格式固有的保多辛几何结构的特性,又发挥了分裂方法在计算上灵活高效的特点.数值实验结果表明,分裂多辛格式比其它传统的多辛格式更节约计算时间和计算机的内存,从而更加优越.     

Intriguing sets in partial quadrangles

The point‐line geometry known as a partial quadrangle (introduced by Cameron in 1975) has the property that for every point/line non‐incident pair (P, ?), there is at most one line through P concurrent with ?. So in particular, the well‐studied objects known as generalized quadrangles are each partial quadrangles. An intriguing set of a generalized quadrangle is a set of points which induces an equitable partition of size two of the underlying strongly regular graph. We extend the theory of intriguing sets of generalized quadrangles by Bamberg, Law and Penttila to partial quadrangles, which gives insight into the structure of hemisystems and other intriguing sets of generalized quadrangles. © 2010 Wiley Periodicals, Inc. J Combin Designs 19:217‐245, 2011     

A nonstandard finite difference scheme for contaminant transport with kinetic langmuir sorption

This study focuses on a contaminant transport model with Langmuir sorption under nonequilibrium conditions. The numerical instabilities of the standard finite difference schemes including the upwind method are investigated. By using the nonstandard finite difference method, a better finite difference model is constructed. The numerical simulation on a specific system configuration proves the advantages of the new finite difference model. © 2009 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq 27: 767–785, 2011     

随机迭代算法的几乎必然T-稳定性及收敛性

目的是在可分Banach空间的框架下,研究某些类型的-弱压缩型的随机算子的Ishikawa-型及Mann-型随机迭代算法的几乎必然T-稳定性及收敛性.在适当的条件下,证明了该类随机算子的随机不动点的Bochner可积性以及这两类随机迭代算法的几乎必然T-稳定性及收敛性.