Adaptive High-Order Finite-Difference Method for Nonlinear Wave Problems

We discuss a scheme for the numerical solution of one-dimensional initial value problems exhibiting strongly localized solutions or finite-time singularities. To accurately and efficiently model such phenomena we present a full space-time adaptive scheme, based on a variable order spatial finite-difference scheme and a 4th order temporal integration with adaptively chosen time step. A wavelet analysis is utilized at regular intervals to adaptively select the order and the grid in accordance with the local behavior of the solution. Through several examples, taken from gasdynamics and nonlinear optics, we illustrate the performance of the scheme, the use of which results in several orders of magnitude reduction in the required degrees of freedom to solve a problem to a particular fidelity

Numerical simulation of conservation laws with moving grid nodes: Application to tsunami wave modelling

In the present article we describe a few simple and efficient finite volume type schemes on moving grids in one spatial dimension combined with appropriate predictor-corrector method to achieve higher resolution. The underlying finite volume scheme is conservative and it is accurate up to the second order in space. The main novelty consists in the motion of the grid. This new dynamic aspect can be used to resolve better the areas with large solution gradients or any other special features. No interpolation procedure is employed, thus unnecessary solution smearing is avoided, and therefore, our method enjoys excellent conservation properties. The resulting grid is completely redistributed according the choice of the so-called monitor function. Several more or less universal choices of the monitor function are provided. Finally, the performance of the proposed algorithm is illustrated on several examples stemming from the simple linear advection to the simulation of complex shallow water waves. The exact well-balanced property is proven. We believe that the techniques described in our paper can be beneficially used to model tsunami wave propagation and run-up.Comment: 46 pages, 7 figures, 7 tables, 94 references. Accepted to Geosciences. Other author's papers can be downloaded at http://www.denys-dutykh.com

Gradient type optimization methods for electronic structure calculations

The density functional theory (DFT) in electronic structure calculations can be formulated as either a nonlinear eigenvalue or direct minimization problem. The most widely used approach for solving the former is the so-called self-consistent field (SCF) iteration. A common observation is that the convergence of SCF is not clear theoretically while approaches with convergence guarantee for solving the latter are often not competitive to SCF numerically. In this paper, we study gradient type methods for solving the direct minimization problem by constructing new iterations along the gradient on the Stiefel manifold. Global convergence (i.e., convergence to a stationary point from any initial solution) as well as local convergence rate follows from the standard theory for optimization on manifold directly. A major computational advantage is that the computation of linear eigenvalue problems is no longer needed. The main costs of our approaches arise from the assembling of the total energy functional and its gradient and the projection onto the manifold. These tasks are cheaper than eigenvalue computation and they are often more suitable for parallelization as long as the evaluation of the total energy functional and its gradient is efficient. Numerical results show that they can outperform SCF consistently on many practically large systems.Comment: 24 pages, 11 figures, 59 references, and 1 acknowledgement

ADER-WENO Finite Volume Schemes with Space-Time Adaptive Mesh Refinement

We present the first high order one-step ADER-WENO finite volume scheme with Adaptive Mesh Refinement (AMR) in multiple space dimensions. High order spatial accuracy is obtained through a WENO reconstruction, while a high order one-step time discretization is achieved using a local space-time discontinuous Galerkin predictor method. Due to the one-step nature of the underlying scheme, the resulting algorithm is particularly well suited for an AMR strategy on space-time adaptive meshes, i.e.with time-accurate local time stepping. The AMR property has been implemented 'cell-by-cell', with a standard tree-type algorithm, while the scheme has been parallelized via the Message Passing Interface (MPI) paradigm. The new scheme has been tested over a wide range of examples for nonlinear systems of hyperbolic conservation laws, including the classical Euler equations of compressible gas dynamics and the equations of magnetohydrodynamics (MHD). High order in space and time have been confirmed via a numerical convergence study and a detailed analysis of the computational speed-up with respect to highly refined uniform meshes is also presented. We also show test problems where the presented high order AMR scheme behaves clearly better than traditional second order AMR methods. The proposed scheme that combines for the first time high order ADER methods with space--time adaptive grids in two and three space dimensions is likely to become a useful tool in several fields of computational physics, applied mathematics and mechanics.Comment: With updated bibliography informatio

Computational Models of Material Interfaces for the Study of Extracorporeal Shock Wave Therapy

Extracorporeal Shock Wave Therapy (ESWT) is a noninvasive treatment for a variety of musculoskeletal ailments. A shock wave is generated in water and then focused using an acoustic lens or reflector so the energy of the wave is concentrated in a small treatment region where mechanical stimulation enhances healing. In this work we have computationally investigated shock wave propagation in ESWT by solving a Lagrangian form of the isentropic Euler equations in the fluid and linear elasticity in the bone using high-resolution finite volume methods. We solve a full three-dimensional system of equations and use adaptive mesh refinement to concentrate grid cells near the propagating shock. We can model complex bone geometries, the reflection and mode conversion at interfaces, and the the propagation of the resulting shear stresses generated within the bone. We discuss the validity of our simplified model and present results validating this approach