The emission of scission neutrons from fissioning nuclei is of high practical interest. To study this process we have used the sudden approximation and also a more realistic approach that takes into account the scission dynamics. Numerically, this implies the solution of the bi-dimensional Schrödinger equation, both stationary and time-dependent. To describe axially symmetric extremely deformed nuclear shapes, we have used the Cassini parametrization. The Hamiltonian is discretized by using finite difference approximations of the derivatives. The main computational challenges are the solution of algebraic eigenvalue problems and of linear systems with large sparse matrices. We have employed appropriate procedures (Arnoldi and bi-conjugate gradients). The numerical solutions have been used to evaluate physical quantities, like the number of emitted neutrons per scission event, the primary fragments’ excitation energy and the distribution of the emission points.

The incompatibilities between the initial and boundary data will cause singularities at the time-space corners, which in turn adversely affect the accuracy of the numerical schemes used to compute the solutions. We study the corner singularity issue for nonlinear evolution equations in 1D, and propose two remedy procedures that effectively recover much of the accuracy of the numerical scheme in use. Applications of the remedy procedures to the 1D viscous Burgers equation, and to the 1D nonlinear reaction-diffusion equation are presented. The remedy procedures are applicable to other nonlinear diffusion equations as well.

We show the methodology and advantages of asymptotic analysis when applied to lattice Boltzmann outflow treatments. On the one hand, one can analyze outflow algorithms formulated directly in terms of the lattice Boltzmann variables, like the extrapolation method, to find the induced outflow conditions in terms of the Navier-Stokes variables. On the other hand, one can check the consistency and accuracy of lattice Boltzmann outflow treatments to given hydrodynamic outflow conditions like the Neumann or average pressure condition. As example how the gained insight can be used, we propose an improvement of the well known extrapolation method.

In a two-dimensional (2D) photonic crystal (PhC) composed of circular cylinders (dielectric rods or air holes) on a square or triangular lattice, various PhC devices can be created by removing or modifying some cylinders. Most existing numerical methods for PhC devices give rise to large sparse or smaller but dense linear systems, all of which are expensive to solve if the device is large. In a previous work [Z. Hu et al., Optics Express, 16 (2008), 17383-17399], an efficient Dirichlet-to-Neumann (DtN) map method was developed for general 2D PhC devices with an infinite background PhC to take full advantage of the underlying lattice structure. The DtN map of a unit cell is an operator that maps the wave field to its normal derivative on the cell boundary and it allows one to avoid computing the wave field in the interior of the unit cell. In this paper, we extend the DtN map method to PhC devices with a finite background PhC. Since there is no bandgap effect to confine the light in a finite PhC, a different technique for truncating the domain is needed. We enclose the finite structure with a layer of empty boundary and corner unit cells, and approximate the DtN maps of these cells based on expanding the scattered wave in outgoing plane waves. Our method gives rise to a relatively small and sparse linear systems that are particularly easy to solve.

We design stable and high-order accurate finite volume schemes for the ideal MHD equations in multi-dimensions. We obtain excellent numerical stability due to some new elements in the algorithm. The schemes are based on three- and five-wave approximate Riemann solvers of the HLL-type, with the novelty that we allow a varying normal magnetic field. This is achieved by considering the semi-conservative Godunov-Powell form of the MHD equations. We show that it is important to discretize the Godunov-Powell source term in the right way, and that the HLL-type solvers naturally provide a stable upwind discretization. Second-order versions of the ENO- and WENO-type reconstructions are proposed, together with precise modifications necessary to preserve positive pressure and density. Extending the discrete source term to second order while maintaining stability requires non-standard techniques, which we present. The first- and second-order schemes are tested on a suite of numerical experiments demonstrating impressive numerical resolution as well as stability, even on very fine meshes.

Thermochronometer data offer a powerful tool for quantifying a wide range of geologic processes, such as the deformation and erosion of mountain ranges, topographic evolution, and hydrocarbon maturation. With increasing interest to quantify a wider range of complicated geologic processes, more sophisticated techniques are needed. This paper is concerned with an inverse problem method for interpreting the thermochronometer data quantitatively. Two novel models are proposed to simulate the crustal thermal fields and paleo mountain topography as a function of tectonic and surface processes. One is a heat transport model that describes the change of temperature of rocks; while the other is surface process model which explains the change of mountain topography. New computational algorithms are presented for solving the inverse problem of the coupled system of these two models. The model successfully provides a new tool for reconstructing the kinematic and the topographic history of mountains.

In this article, we discuss a least-squares/fictitious domain method for the solution of linear elliptic boundary value problems with Robin boundary conditions. Let Ω and ω be two bounded domains of Rd such that ω̅⊂Ω. For a linear elliptic problem in Ω\ω̅ with Robin boundary condition on the boundary ϒ of ω, our goal here is to develop a fictitious domain method where one solves a variant of the original problem on the full Ω, followed by a well-chosen correction over ω. This method is of the virtual control type and relies on a least-squares formulation making the problem solvable by a conjugate gradient algorithm operating in a well chosen control space. Numerical results obtained when applying our method to the solution of two-dimensional elliptic and parabolic problems are given; they suggest optimal order of convergence.

The exact solution to the hierarchy of nonlinear lattice Boltzmann kinetic equations, for the stationary planar Couette flow for any Knudsen number was presented by S. Ansumali et al. [Phys. Rev. Lett., 98 (2007), 124502]. In this paper, simulation results at a non-vanishing value of the Knudsen number are compared with the closed-form solutions for the higher-order moments. The order of convergence to the exact solution is also studied. The lattice Boltzmann simulations are in excellent agreement with the exact solution.

Spectral element methods are well established in the field of wave propagation, in particular because they inherit the flexibility of finite element methods and have low numerical dispersion error. The latter is experimentally acknowledged, but has been theoretically shown only in limited cases, such as Cartesian meshes. It is well known that a finite element mesh can contain distorted elements that generate numerical errors for very large distortions. In the present work, we study the effect of element distortion on the numerical dispersion error and determine the distortion range in which an accurate solution is obtained for a given error tolerance. We also discuss a double-grid calculation of the spectral element matrices that preserves accuracy in deformed geometries.

A reconstruction-based discontinuous Galerkin method is presented for the solution of the compressible Navier-Stokes equations on arbitrary grids. In this method, an in-cell reconstruction is used to obtain a higher-order polynomial representation of the underlying discontinuous Galerkin polynomial solution and an inter-cell reconstruction is used to obtain a continuous polynomial solution on the union of two neighboring, interface-sharing cells. The in-cell reconstruction is designed to enhance the accuracy of the discontinuous Galerkin method by increasing the order of the underlying polynomial solution. The inter-cell reconstruction is devised to remove an interface discontinuity of the solution and its derivatives and thus to provide a simple, accurate, consistent, and robust approximation to the viscous and heat fluxes in the Navier-Stokes equations. A parallel strategy is also devised for the resulting reconstruction discontinuous Galerkin method, which is based on domain partitioning and Single Program Multiple Data (SPMD) parallel programming model. The RDG method is used to compute a variety of compressible flow problems on arbitrary meshes to demonstrate its accuracy, efficiency, robustness, and versatility. The numerical results demonstrate that this RDG method is third-order accurate at a cost slightly higher than its underlying second-order DG method, at the same time providing a better performance than the third order DG method, in terms of both computing costs and storage requirements.

We investigate the effectiveness of two extrapolation-based methods aiming to approximate the initial state required by an iterative solver in simulations of unsteady flow problems. The methods lead to about a ten-fold reduction in the iteration count while requiring only negligible computational overhead. They are particularly suitable for parallel computing since they are based almost exclusively on data stored locally on each processor. Performance has been evaluated in simulations of turbulent flow in a stenosed carotid artery and also in laminar flow in a very large domain containing the human intracranial arterial tree.

The previously developed LB-DF/FD method derived from the lattice Boltzmann method and Direct Forcing/Fictitious Domain method is extended to deal with 3D particle’s Brownian motion. In the model the thermal fluctuations are introduced as random forces and torques acting on the Brownian particle. The hydrodynamic interaction is introduced by directly resolving the fluid motions. A sphere fluctuating in a cubic box with the periodic boundary is considered to validate the present model. By examining the velocity autocorrelation function (VCF) and rotational velocity autocorrelation function (RVCF), it has been found that in addition to the two relaxation times, the mass density ratio should be taken into consideration to check the accuracy and effectiveness of the present model. Furthermore, the fluctuation-dissipation theorem and equipartition theorem have been investigated for a single spherical particle. Finally, a Brownian particle trapped in a harmonic potential has been simulated to further demonstrate the ability of the LB-DF/FD model.

Formal analogies between the Car-Parrinello (CP) ab-initio molecular dynamics for quantum many-body systems, and the Lattice Boltzmann (LB) method for classical and quantum fluids, are pointed out. A theoretical scenario, whereby the quantum LB would be coupled to the CP framework to speed-up many-body quantum simulations, is also discussed, together with accompanying considerations on the computational efficiency of the prospective CP-LB scheme.

We use the recently proposed Nested Stochastic Simulation Algorithm (Nested SSA) to simulate the cell cycle model for budding yeast. The results show that Nested SSA is able to significantly reduce the computational cost while capturing the essential dynamical features of the system.

We derive a perfectly matched layer (PML) for the Schrödinger equation using a modal ansatz. We derive approximate error formulas for the modeling error from the outer boundary of the PML and the error from the discretization in the layer and show how to choose layer parameters so that these errors are matched and optimal performance of the PML is obtained. Numerical computations in 1D and 2D demonstrate that the optimized PML works efficiently at a prescribed accuracy for the zero potential case, with a layer of width less than a third of the de Broglie wavelength corresponding to the dominating frequency.

Homogeneous isotropic turbulence has been playing a key role in the research of turbulence theory. And the pseudo-spectral method is the most popular numerical method to simulate this type of flow fields in a periodic box, where fast Fourier transform (FFT) is mostly effective. However, the bottle-neck in this method is the memory of computer, which motivates us to construct a memory-saving algorithm for spectral method in present paper. Inevitably, more times of FFT are needed as compensation. In the most memory-saving situation, only 6 three-dimension arrays are employed in the code. The cost of computation is increased by a factor of 4, and that 38 FFTs are needed per time step instead of the previous 9 FFTs. A simulation of isotropic turbulence on 20483 grid can be implemented on a 256G distributed memory clusters through this method.

In this paper, we model laser-gas interactions and propagation in some extreme regimes. After a mathematical study of a micro-macro Maxwell-Schrödinger model [1] for short, high-frequency and intense laser-gas interactions, we propose to improve this model by adding a plasma equation in order to precisely take into account free electron effects. We examine if such a model can predict and explain complex structures such as filaments, on a physical and numerical basis. In particular, we present in this paper a first numerical observation of nonlinear focusing effects using an ab-initio gas representation and linking our results with existing nonlinear models.

A numerical procedure for the evaluation of equivalent permeability tensor for fractured vuggy porous media is presented. At first we proposed a new conceptual model, i.e., discrete fracture-vug network model, to model the realistic fluid flow in fractured vuggy porous medium on fine scale. This new model consists of three systems: rock matrix system, fractures system, and vugs system. The fractures and vugs are embedded in porous rock, and the isolated vugs could be connected via discrete fracture network. The flow in porous rock and fractures follows Darcy’s law, and the vugs system is free fluid region. Based on two-scale homogenization theory, we obtained an equivalent macroscopic Darcy’s law on coarse scale from fine-scale discrete fracture-vug network model. A finite element numerical formulation for homogenization equations is developed. The method is verified through application to a periodic model problem and then is applied to the calculation of equivalent permeability tensor of porous media with complex fracture-vug networks. The applicability and validity of the method for these more general fractured vuggy systems are assessed through a simple test of the coarse-scale model.

A recent work of Li et al. [Numer. Math. Theor. Meth. Appl., 1(2008), pp. 92-112] proposed a finite volume solver to solve 2D steady Euler equations. Although the Venkatakrishnan limiter is used to prevent the non-physical oscillations nearby the shock region, the overshoot or undershoot phenomenon can still be observed. Moreover, the numerical accuracy is degraded by using Venkatakrishnan limiter. To fix the problems, in this paper the WENO type reconstruction is employed to gain both the accurate approximations in smooth region and non-oscillatory sharp profiles near the shock discontinuity. The numerical experiments will demonstrate the efficiency and robustness of the proposed numerical strategy.

In this paper, we investigate the effects of kinematic transports on the nematic liquid crystal system numerically and theoretically. The model we used is a “1+2” elastic continuum model simplified from the Ericksen-Leslie system. The numerical experiments are carried out by using a Legendre-Galerkin spectral method which can preserve the energy law in the discrete form. Based on this highly accurate numerical approach we find some interesting and important relationships between the kinematic transports and the characteristics of the flow. We make some analysis to explain these results. Several significant scaling properties are also verified by our simulations.