Convergence analysis of energy conserving explicit local time-stepping methods for the wave equation

Local adaptivity and mesh refinement are key to the efficient simulation of wave phenomena in heterogeneous media or complex geometry. Locally refined meshes, however, dictate a small time-step everywhere with a crippling effect on any explicit time-marching method. In [18] a leap-frog (LF) based explicit local time-stepping (LTS) method was proposed, which overcomes the severe bottleneck due to a few small elements by taking small time-steps in the locally refined region and larger steps elsewhere. Here a rigorous convergence proof is presented for the fully-discrete LTS-LF method when combined with a standard conforming finite element method (FEM) in space. Numerical results further illustrate the usefulness of the LTS-LF Galerkin FEM in the presence of corner singularities

Time-Dependent Density Functional Theory with Ultrasoft Pseudopotential: Real-Time Electron Propagation across Molecular Junction

A practical computational scheme based on time-dependent density functional theory (TDDFT) and ultrasoft pseudopotential (USPP) is developed to study electron dynamics in real time. A modified Crank-Nicolson time-stepping algorithm is adopted, under planewave basis. The scheme is validated by calculating the optical absorption spectra for sodium dimer and benzene molecule. As an application of this USPP-TDDFT formalism, we compute the time evolution of a test electron packet at the Fermi energy of the left metallic lead crossing a benzene-(1,4)-dithiolate junction. A transmission probability of 5-7%, corresponding to a conductance of 4.0-5.6muS, is obtained. These results are consistent with complex band structure estimates, and Green's function calculation results at small bias voltages

An Energy- and Charge-conserving, Implicit, Electrostatic Particle-in-Cell Algorithm

This paper discusses a novel fully implicit formulation for a 1D electrostatic particle-in-cell (PIC) plasma simulation approach. Unlike earlier implicit electrostatic PIC approaches (which are based on a linearized Vlasov-Poisson formulation), ours is based on a nonlinearly converged Vlasov-Amp\`ere (VA) model. By iterating particles and fields to a tight nonlinear convergence tolerance, the approach features superior stability and accuracy properties, avoiding most of the accuracy pitfalls in earlier implicit PIC implementations. In particular, the formulation is stable against temporal (CFL) and spatial (aliasing) instabilities. It is charge- and energy-conserving to numerical roundoff for arbitrary implicit time steps. While momentum is not exactly conserved, errors are kept small by an adaptive particle sub-stepping orbit integrator, which is instrumental to prevent particle tunneling. The VA model is orbit-averaged along particle orbits to enforce an energy conservation theorem with particle sub-stepping. As a result, very large time steps, constrained only by the dynamical time scale of interest, are possible without accuracy loss. Algorithmically, the approach features a Jacobian-free Newton-Krylov solver. A main development in this study is the nonlinear elimination of the new-time particle variables (positions and velocities). Such nonlinear elimination, which we term particle enslavement, results in a nonlinear formulation with memory requirements comparable to those of a fluid computation, and affords us substantial freedom in regards to the particle orbit integrator. Numerical examples are presented that demonstrate the advertised properties of the scheme. In particular, long-time ion acoustic wave simulations show that numerical accuracy does not degrade even with very large implicit time steps, and that significant CPU gains are possible.Comment: 29 pages, 8 figures, submitted to Journal of Computational Physic

Explicit local time-stepping methods for time-dependent wave propagation

Semi-discrete Galerkin formulations of transient wave equations, either with conforming or discontinuous Galerkin finite element discretizations, typically lead to large systems of ordinary differential equations. When explicit time integration is used, the time-step is constrained by the smallest elements in the mesh for numerical stability, possibly a high price to pay. To overcome that overly restrictive stability constraint on the time-step, yet without resorting to implicit methods, explicit local time-stepping schemes (LTS) are presented here for transient wave equations either with or without damping. In the undamped case, leap-frog based LTS methods lead to high-order explicit LTS schemes, which conserve the energy. In the damped case, when energy is no longer conserved, Adams-Bashforth based LTS methods also lead to explicit LTS schemes of arbitrarily high accuracy. When combined with a finite element discretization in space with an essentially diagonal mass matrix, the resulting time-marching schemes are fully explicit and thus inherently parallel. Numerical experiments with continuous and discontinuous Galerkin finite element discretizations validate the theory and illustrate the usefulness of these local time-stepping methods.Comment: overview paper, typos added, references updated. arXiv admin note: substantial text overlap with arXiv:1109.448