Discontinuous Galerkin method for the spherically reduced BSSN system with second-order operators

We present a high-order accurate discontinuous Galerkin method for evolving the spherically-reduced Baumgarte-Shapiro-Shibata-Nakamura (BSSN) system expressed in terms of second-order spatial operators. Our multi-domain method achieves global spectral accuracy and long-time stability on short computational domains. We discuss in detail both our scheme for the BSSN system and its implementation. After a theoretical and computational verification of the proposed scheme, we conclude with a brief discussion of issues likely to arise when one considers the full BSSN system.Comment: 35 pages, 6 figures, 1 table, uses revtex4. Revised in response to referee's repor

Electrochemical Impedance Imaging via the Distribution of Diffusion Times

We develop a mathematical framework to analyze electrochemical impedance spectra in terms of a distribution of diffusion times (DDT) for a parallel array of random finite-length Warburg (diffusion) or Gerischer (reaction-diffusion) circuit elements. A robust DDT inversion method is presented based on Complex Nonlinear Least Squares (CNLS) regression with Tikhonov regularization and illustrated for three cases of nanostructured electrodes for energy conversion: (i) a carbon nanotube supercapacitor, (ii) a silicon nanowire Li-ion battery, and (iii) a porous-carbon vanadium flow battery. The results demonstrate the feasibility of non-destructive "impedance imaging" to infer microstructural statistics of random, heterogeneous materials

PDEs with Compressed Solutions

Sparsity plays a central role in recent developments in signal processing, linear algebra, statistics, optimization, and other fields. In these developments, sparsity is promoted through the addition of an $L^1$ norm (or related quantity) as a constraint or penalty in a variational principle. We apply this approach to partial differential equations that come from a variational quantity, either by minimization (to obtain an elliptic PDE) or by gradient flow (to obtain a parabolic PDE). Also, we show that some PDEs can be rewritten in an $L^1$ form, such as the divisible sandpile problem and signum-Gordon. Addition of an $L^1$ term in the variational principle leads to a modified PDE where a subgradient term appears. It is known that modified PDEs of this form will often have solutions with compact support, which corresponds to the discrete solution being sparse. We show that this is advantageous numerically through the use of efficient algorithms for solving $L^1$ based problems.Comment: 21 pages, 15 figure

A discrete least squares collocation method for two-dimensional nonlinear time-dependent partial differential equations

In this paper, we develop regularized discrete least squares collocation and finite volume methods for solving two-dimensional nonlinear time-dependent partial differential equations on irregular domains. The solution is approximated using tensor product cubic spline basis functions defined on a background rectangular (interpolation) mesh, which leads to high spatial accuracy and straightforward implementation, and establishes a solid base for extending the computational framework to three-dimensional problems. A semi-implicit time-stepping method is employed to transform the nonlinear partial differential equation into a linear boundary value problem. A key finding of our study is that the newly proposed mesh-free finite volume method based on circular control volumes reduces to the collocation method as the radius limits to zero. Both methods produce a large constrained least-squares problem that must be solved at each time step in the advancement of the solution. We have found that regularization yields a relatively well-conditioned system that can be solved accurately using QR factorization. An extensive numerical investigation is performed to illustrate the effectiveness of the present methods, including the application of the new method to a coupled system of time-fractional partial differential equations having different fractional indices in different (irregularly shaped) regions of the solution domain

Semidirect computation of three-dimensional viscous flows over suction holes in laminar flow control surfaces

A summary is given of the attempts made to apply semidirect methods to the calculation of three-dimensional viscous flows over suction holes in laminar flow control surfaces. The attempts were all unsuccessful, due to either (1) lack of resolution capability, (2) lack of computer efficiency, or (3) instability

The MOLDY short-range molecular dynamics package

We describe a parallelised version of the MOLDY molecular dynamics program. This Fortran code is aimed at systems which may be described by short-range potentials and specifically those which may be addressed with the embedded atom method. This includes a wide range of transition metals and alloys. MOLDY provides a range of options in terms of the molecular dynamics ensemble used and the boundary conditions which may be applied. A number of standard potentials are provided, and the modular structure of the code allows new potentials to be added easily. The code is parallelised using OpenMP and can therefore be run on shared memory systems, including modern multicore processors. Particular attention is paid to the updates required in the main force loop, where synchronisation is often required in OpenMP implementations of molecular dynamics. We examine the performance of the parallel code in detail and give some examples of applications to realistic problems, including the dynamic compression of copper and carbon migration in an iron-carbon alloy