An h-adaptive finite element solver for the calculations of the electronic structures

In this paper, a framework of using h-adaptive finite element method for the Kohn–Sham equation on the tetrahedron mesh is presented. The Kohn–Sham equation is discretized by the finite element method, and the h-adaptive technique is adopted to optimize the accuracy and the efficiency of the algorithm. The locally optimal block preconditioned conjugate gradient method is employed for solving the generalized eigenvalue problem, and an algebraic multigrid preconditioner is used to accelerate the solver. A variety of numerical experiments demonstrate the effectiveness of our algorithm for both the all-electron and the pseudo-potential calculations.     

Adaptive variational multiscale methods for incompressible flow based on two local Gauss integrations

We consider variational multiscale (VMS) methods with h-adaptive technique for the stationary incompressible Navier–Stokes equations. The natural combination of VMS with adaptive strategy retains the best features of both methods and overcomes many of their deficits. A reliable a posteriori projection error estimator is derived, which can be computed by two local Gauss integrations at the element level. Finally, some numerical tests are presented to illustrate the method’s efficiency.     

H -ADAPTIVE REFINEMENT STRATEGY FOR ACOUSTIC PROBLEMS WITH A SET OF NATURAL FREQUENCIES

The finite element method has been applied to the analysis of acoustic problems with several natural frequencies and mode shapes. First, a recovery-based error estimation is performed following the well-known procedures of structural problems. Then, an h -adaptive refinement strategy is proposed that leads to a finite element mesh with the minimum number of elements and with a specified error for each of the natural frequencies included in the analysis. The procedure provides a useful numerical tool, since the computational requirements are reduced. In addition, results obtained by means of the minimum element size procedure are shown for comparison purposes. The similarity of the meshes given by the two methods is justified on the basis of the equations that lead to the element size of the mesh. The procedure has been applied to some numerical examples to illustrate its validity.     

On the flexibility of agglomeration based physical space discontinuous Galerkin discretizations

In this work we show that the flexibility of the discontinuous Galerkin (dG) discretization can be fruitfully exploited to implement numerical solution strategies based on the use of elements with very general shapes. Thanks to the freedom in defining the mesh topology, we propose a new h-adaptive technique based on agglomeration coarsening of a fine mesh. The possibility to enhance the error distribution over the computational domain is investigated on a Poisson problem with the goal of obtaining a mesh independent discretization.The main building block of our dG method consists of defining discrete polynomial spaces directly on physical frame elements. For this purpose we orthonormalize with respect to the L²-product a set of monomials relocated in a specific element frame and we introduce an easy way to reduce the cost related to numerical integration on agglomerated meshes. To complete the dG formulation for second order problems, two extensions of the BR2 scheme to arbitrary polyhedral grids, including an estimate of the stabilization parameter ensuring the coercivity property, are here proposed.     

高速动能弹温度场数值模拟

随着兵器发射技术和空气动力学技术的发展,动能弹的发射初速和飞行状态正从超声速向高超声速发展,由此产生了气动热问题.准确预测动能弹温度场是其气动力和热防护设计的关键技术.采用CFD预测温度场的方法,包括平衡流流动控制方程及差分格式,构造平衡流通量Jacob矩阵,在差分格式矢通量分裂过程中嵌入平衡流真实气体模型模拟温度场,获得平衡流气体状态方程.对典型高速动能弹热环境进行验证,考察方法的合理性.对设计的一种新型高超声速动能弹温度场进行数值模拟,为其气动设计及热防护提供了较可靠的数据.     

A Moving Mesh Method for Kinetic/Hydrodynamic Coupling

This paper deals with the application of a moving mesh method for kinetic/hydrodynamic coupling model in two dimensions. With some criteria, the domain is dynamically decomposed into three parts: kinetic regions where fluids are far from equilibrium, hydrodynamic regions where fluids are near thermodynamical equilibrium and buffer regions which are used as a smooth transition. The Boltzmann-BGK equation is solved in kinetic regions, while Euler equations in hydrodynamic regions and both equations in buffer regions. By a well defined monitor function, our moving mesh method smoothly concentrate the mesh grids to the regions containing rapid variation of the solutions. In each moving mesh step, the solutions are conservatively updated to the new mesh and the cut-off function is rebuilt first to consist with the region decomposition after the mesh motion. In such a framework, the evolution of the hybrid model and the moving mesh procedure can be implemented independently, therefore keep the advantages of both approaches. Numerical examples are presented to demonstrate the efficiency of the method.     

Adjoint-based h–p adaptive discontinuous Galerkin methods for the 2D compressible Euler equations

In this paper, we investigate and present an adaptive Discontinuous Galerkin algorithm driven by an adjoint-based error estimation technique for the inviscid compressible Euler equations. This approach requires the numerical approximations for the flow (i.e. primal) problem and the adjoint (i.e. dual) problem which corresponds to a particular simulation objective output of interest. The convergence of these two problems is accelerated by an hp-multigrid solver which makes use of an element Gauss–Seidel smoother on each level of the multigrid sequence. The error estimation of the output functional results in a spatial error distribution, which is used to drive an adaptive refinement strategy, which may include local mesh subdivision (h-refinement), local modification of discretization orders (p-enrichment) and the combination of both approaches known as hp-refinement. The selection between h- and p-refinement in the hp-adaptation approach is made based on a smoothness indicator applied to the most recently available flow solution values. Numerical results for the inviscid compressible flow over an idealized four-element airfoil geometry demonstrate that both pure h-refinement and pure p-enrichment algorithms achieve equivalent error reductions at each adaptation cycle compared to a uniform refinement approach, but requiring fewer degrees of freedom. The proposed hp-adaptive refinement strategy is capable of obtaining exponential error convergence in terms of degrees of freedom, and results in significant savings in computational cost. A high-speed flow test case is used to demonstrate the ability of the hp-refinement approach for capturing strong shocks or discontinuities while improving functional accuracy.     

Entropy considerations in numerical simulations of non-equilibrium rarefied flows

Non-equilibrium rarefied flows are encountered frequently in supersonic flight at high altitudes, vacuum technology and in microscale devices. Prediction of the onset of non-equilibrium is important for accurate numerical simulation of such flows. We formulate and apply the discrete version of Boltzmann’s H-theorem for analysis of non-equilibrium onset and accuracy of numerical modeling of rarefied gas flows. The numerical modeling approach is based on the deterministic solution of kinetic model equations. The numerical solution approach comprises the discrete velocity method in the velocity space and the finite volume method in the physical space with different numerical flux schemes: the first-order, the second-order minmod flux limiter and a third-order WENO schemes. The use of entropy considerations in rarefied flow simulations is illustrated for the normal shock, the Riemann and the two-dimensional shock tube problems. The entropy generation rate based on kinetic theory is shown to be a powerful indicator of the onset of non-equilibrium, accuracy of numerical solution as well as the compatibility of boundary conditions for both steady and unsteady problems.     

A high-order discontinuous Galerkin method for wave propagation through coupled elastic–acoustic media

We introduce a high-order discontinuous Galerkin (dG) scheme for the numerical solution of three-dimensional (3D) wave propagation problems in coupled elastic–acoustic media. A velocity–strain formulation is used, which allows for the solution of the acoustic and elastic wave equations within the same unified framework. Careful attention is directed at the derivation of a numerical flux that preserves high-order accuracy in the presence of material discontinuities, including elastic–acoustic interfaces. Explicit expressions for the 3D upwind numerical flux, derived as an exact solution for the relevant Riemann problem, are provided. The method supports h-non-conforming meshes, which are particularly effective at allowing local adaptation of the mesh size to resolve strong contrasts in the local wavelength, as well as dynamic adaptivity to track solution features. The use of high-order elements controls numerical dispersion, enabling propagation over many wave periods. We prove consistency and stability of the proposed dG scheme. To study the numerical accuracy and convergence of the proposed method, we compare against analytical solutions for wave propagation problems with interfaces, including Rayleigh, Lamb, Scholte, and Stoneley waves as well as plane waves impinging on an elastic–acoustic interface. Spectral rates of convergence are demonstrated for these problems, which include a non-conforming mesh case. Finally, we present scalability results for a parallel implementation of the proposed high-order dG scheme for large-scale seismic wave propagation in a simplified earth model, demonstrating high parallel efficiency for strong scaling to the full size of the Jaguar Cray XT5 supercomputer.     

A hybrid numerical simulation of isotropic compressible turbulence

A novel hybrid numerical scheme with built-in hyperviscosity has been developed to address the accuracy and numerical instability in numerical simulation of isotropic compressible turbulence in a periodic domain at high turbulent Mach number. The hybrid scheme utilizes a 7th-order WENO (Weighted Essentially Non-Oscillatory) scheme for highly compressive regions (i.e., shocklet regions) and an 8th-order compact central finite difference scheme for smooth regions outside shocklets. A flux-based conservative and formally consistent formulation is developed to optimize the connection between the two schemes at the interface and to achieve a higher computational efficiency. In addition, a novel numerical hyperviscosity formulation is proposed within the context of compact finite difference scheme for the smooth regions to improve numerical stability of the hybrid method. A thorough and insightful analysis of the hyperviscosity formulation in both Fourier space and physical space is presented to show the effectiveness of the formulation in improving numerical stability, without compromising the accuracy of the hybrid method. A conservative implementation of the hyperviscosity formulation is also developed. Combining the analysis and test simulations, we have also developed a criterion to guide the specification of a numerical hyperviscosity coefficient (the only adjustable coefficient in the formulation). A series of test simulations are used to demonstrate the accuracy and numerical stability of the scheme for both decaying and forced compressible turbulence. Preliminary results for a high-resolution simulation at turbulent Mach number of 1.08 are shown. The sensitivity of the simulated flow to the detail of thermal forcing method is also briefly discussed.     

The adaptive immersed interface finite element method for elliptic and Maxwell interface problems

We propose self-adaptive finite element methods with error control for solving elliptic and electromagnetic problems with discontinuous coefficients. The meshes in the methods do not need to fit the interfaces. New error indicators are introduced to control the error due to non-body-fitted meshes. Flexible h-adaptive strategies are developed, which can be systematically extended to a large class of interface problems. Extensive numerical experiments are performed to support the theoretical results and to show the competitive behavior of the adaptive algorithm even for interfaces involving corner or tip singularities.     

A high order kinetic flux-vector splitting method for the reduced five-equation model of compressible two-fluid flows

We present a high order kinetic flux-vector splitting (KFVS) scheme for the numerical solution of a conservative interface-capturing five-equation model of compressible two-fluid flows. This model was initially introduced by Wackers and Koren (2004) [21]. The flow equations are the bulk equations, combined with mass and energy equations for one of the two fluids. The latter equation contains a source term in order to account for the energy exchange. We numerically investigate both one- and two-dimensional flow models. The proposed numerical scheme is based on the direct splitting of macroscopic flux functions of the system of equations. In two space dimensions the scheme is derived in a usual dimensionally split manner. The second order accuracy of the scheme is achieved by using MUSCL-type initial reconstruction and Runge–Kutta time stepping method. For validation, the results of our scheme are compared with those from the high resolution central scheme of Nessyahu and Tadmor [14]. The accuracy, efficiency and simplicity of the KFVS scheme demonstrate its potential for modeling two-phase flows.     

New numerical method for solving time-harmonic Maxwell equations with strong singularity

In this paper we introduce a notion of R_ν-generalized solution to time-harmonic Maxwell equations with strong singularity in a 2D nonconvex polygonal domain. We develop a new weighted edge FEM. Results of numerical experiments prove the efficiency of this method.     

Dimensionless heat transfer correlations for estimating edge heat loss in a flat plate absorber

Data obtained from heat transfer relations discretized with the finite element method were used in developing dimensionless correlations, which led to determining prediction equations for the average edge temperature of a flat plate absorber. For a prescribed flux, if parameters like the incident radiation intensity, edge insulation thermal conductivity and ambient temperature are known, the value of the edge temperature variable is immediately determined. A range of edge-to-absorptive area ratios is considered, as well as the effects of the edge insulation on enhancing thermal performance. Notably, the edge loss is high in absorbers with high edge-to-absorptive area ratios and ambient conditions with low h _a and T _a . In extreme operating conditions, however, the loss can be employed of a high proportion. As a result, prediction equations are obtained, which can be employed in design and simulation so as to minimize useful energy losses and thereby improve efficiency.     

Failsafe flux limiting and constrained data projections for equations of gas dynamics

A new approach to flux limiting for systems of conservation laws is presented. The Galerkin finite element discretization/L² projection is equipped with a failsafe mechanism that prevents the birth and growth of spurious local extrema. Within the framework of a synchronized flux-corrected transport (FCT) algorithm, the velocity and pressure fields are constrained using node-by-node transformations from the conservative to the primitive variables. An additional correction step is included to ensure that all the quantities of interest (density, velocity, pressure) are bounded by the physically admissible low-order values. The result is a conservative and bounded scheme with low numerical diffusion. The new failsafe FCT limiter is integrated into a high-resolution finite element scheme for the Euler equations of gas dynamics. Also, bounded L² projection operators for conservative interpolation/initialization are designed. The performance of the proposed limiting strategy and the need for a posteriori control of flux-corrected solutions are illustrated by numerical examples.     

h-Multigrid for space-time discontinuous Galerkin discretizations of the compressible Navier–Stokes equations

Being implicit in time, the space-time discontinuous Galerkin discretization of the compressible Navier–Stokes equations requires the solution of a non-linear system of algebraic equations at each time-step. The overall performance, therefore, highly depends on the efficiency of the solver. In this article, we solve the system of algebraic equations with a h-multigrid method using explicit Runge–Kutta relaxation. Two-level Fourier analysis of this method for the scalar advection–diffusion equation shows convergence factors between 0.5 and 0.75. This motivates its application to the 3D compressible Navier–Stokes equations where numerical experiments show that the computational effort is significantly reduced, up to a factor 10 w.r.t. single-grid iterations.     

Numerical analysis of energy-minimizing wavelengths of equilibrium states for diblock copolymers

We present a robust and accurate numerical algorithm for calculating energy-minimizing wavelengths of equilibrium states for diblock copolymers. The phase-field model for diblock copolymers is based on the nonlocal Cahn–Hilliard equation. The model consists of local and nonlocal terms associated with short- and long-range interactions, respectively. To solve the phase-field model efficiently and accurately, we use a linearly stabilized splitting-type scheme with a semi-implicit Fourier spectral method. To find energy-minimizing wavelengths of equilibrium states, we take two approaches. One is to obtain an equilibrium state from a long time simulation of the time-dependent partial differential equation with varying periodicity and choosing the energy-minimizing wavelength. The other is to directly solve the ordinary differential equation for the steady state. The results from these two methods are identical, which confirms the accuracy of the proposed algorithm. We also propose a simple and powerful formula: h = L¹/m, where h is the space grid size, L¹ is the energy-minimizing wavelength, and m is the number of the numerical grid steps in one period of a wave. Two- and three-dimensional numerical results are presented validating the usefulness of the formula without trial and error or ad hoc processes.