A Parallel Algorithm for Solving the 3d Schrodinger Equation

We describe a parallel algorithm for solving the time-independent 3d Schrodinger equation using the finite difference time domain (FDTD) method. We introduce an optimized parallelization scheme that reduces communication overhead between computational nodes. We demonstrate that the compute time, t, scales inversely with the number of computational nodes as t ~ N_nodes^(-0.95 +/- 0.04). This makes it possible to solve the 3d Schrodinger equation on extremely large spatial lattices using a small computing cluster. In addition, we present a new method for precisely determining the energy eigenvalues and wavefunctions of quantum states based on a symmetry constraint on the FDTD initial condition. Finally, we discuss the usage of multi-resolution techniques in order to speed up convergence on extremely large lattices.Comment: 18 pages, 7 figures; published versio

Spectral-Element and Adjoint Methods in Seismology

We provide an introduction to the use of the spectral-element method (SEM) in seismology. Following a brief review of the basic equations that govern seismic wave propagation, we discuss in some detail how these equations may be solved numerically based upon the SEM to address the forward problem in seismology. Examples of synthetic seismograms calculated based upon the SEM are compared to data recorded by the Global Seismographic Network. Finally, we discuss the challenge of using the remaining differences between the data and the synthetic seismograms to constrain better Earth models and source descriptions. This leads naturally to adjoint methods, which provide a practical approach to this formidable computational challenge and enables seismologists to tackle the inverse problem

SpECTRE: A Task-based Discontinuous Galerkin Code for Relativistic Astrophysics

We introduce a new relativistic astrophysics code, SpECTRE, that combines a discontinuous Galerkin method with a task-based parallelism model. SpECTRE's goal is to achieve more accurate solutions for challenging relativistic astrophysics problems such as core-collapse supernovae and binary neutron star mergers. The robustness of the discontinuous Galerkin method allows for the use of high-resolution shock capturing methods in regions where (relativistic) shocks are found, while exploiting high-order accuracy in smooth regions. A task-based parallelism model allows efficient use of the largest supercomputers for problems with a heterogeneous workload over disparate spatial and temporal scales. We argue that the locality and algorithmic structure of discontinuous Galerkin methods will exhibit good scalability within a task-based parallelism framework. We demonstrate the code on a wide variety of challenging benchmark problems in (non)-relativistic (magneto)-hydrodynamics. We demonstrate the code's scalability including its strong scaling on the NCSA Blue Waters supercomputer up to the machine's full capacity of 22,380 nodes using 671,400 threads.Comment: 41 pages, 13 figures, and 7 tables. Ancillary data contains simulation input file

Computational Aerodynamics on unstructed meshes

New 2D and 3D unstructured-grid based flow solvers have been developed for simulating steady compressible flows for aerodynamic applications. The codes employ the full compressible Euler/Navier-Stokes equations. The Spalart-Al Imaras one equation turbulence model is used to model turbulence effects of flows. The spatial discretisation has been obtained using a cell-centred finite volume scheme on unstructured-grids, consisting of triangles in 2D and of tetrahedral and prismatic elements in 3D. The temporal discretisation has been obtained with an explicit multistage Runge-Kutta scheme. An "inflation" mesh generation technique is introduced to effectively reduce the difficulty in generating highly stretched 2D/3D viscous grids in regions near solid surfaces. The explicit flow method is accelerated by the use of a multigrid method with consideration of the high grid aspect ratio in viscous flow simulations. A solution mesh adaptation technique is incorporated to improve the overall accuracy of the 2D inviscid and viscous flow solutions. The 3D flow solvers are parallelised in a MIMD fashion aimed at a PC cluster system to reduce the computing time for aerodynamic applications. The numerical methods are first applied to several 2D inviscid flow cases, including subsonic flow in a bump channel, transonic flow around a NACA0012 airfoil and transonic flow around the RAE 2822 airfoil to validate the numerical algorithms. The rest of the 2D case studies concentrate on viscous flow simulations including laminar/turbulent flow over a flat plate, transonic turbulent flow over the RAE 2822 airfoil, and low speed turbulent flows in a turbine cascade with massive separations. The results are compared to experimental data to assess the accuracy of the method. The over resolved problem with mesh adaptation on viscous flow simulations is addressed with a two phase mesh reconstruction procedure. The solution convergence rate with the aspect ratio adaptive multigrid method and the direct connectivity based multigrid is assessed in several viscous turbulent flow simulations. Several 3D test cases are presented to validate the numerical algorithms for solving Euler/Navier-Stokes equations. Inviscid flow around the M6 wing airfoil is simulated on the tetrahedron based 3D flow solver with an upwind scheme and spatial second order finite volume method. The efficiency of the multigrid for inviscid flow simulations is examined. The efficiency of the parallelised 3D flow solver and the PC cluster system is assessed with simulations of the same case with different partitioning schemes. The present parallelised 3D flow solvers on the PC cluster system show satisfactory parallel computing performance. Turbulent flows over a flat plate are simulated with the tetrahedron based and prismatic based flow solver to validate the viscous term treatment. Next, simulation of turbulent flow over the M6 wing is carried out with the parallelised 3D flow solvers to demonstrate the overall accuracy of the algorithms and the efficiency of the multigrid method. The results show very good agreement with experimental data. A highly stretched and well-formed computational grid near the solid wall and wake regions is generated with the "inflation" method. The aspect ratio adaptive multigrid displayed a good acceleration rate. Finally, low speed flow around the NREL Phase 11 Wind turbine is simulated and the results are compared to the experimental data

High order resolution and parallel implementation on unstructured grids

The numerical solution of the two-dimensional inviscid Euler flow equations is given. The unstructured mesh is generated by the advancing front technique. A cell-centred upwind finite volume method has been adopted to discretize the Euler equations. Both explicit and point implicit time stepping algorithms are derived. The flux calculation using Roe's and Osher's approximate Riemann solvers are studied. It is shown that both the Roe and Osher's schemes produce an accurate representation of discontinuities (e.g. shock wave). It is also shown that better convergence performance has been achieved by the point implicit scheme than that by the explicit scheme. Validations have been done for subsonic and transonic flow over airfoils, supersonic flow past a compression corner and hypersonic flow past cylinder and blunt body geometries. An adaptive remeshing procedure is also applied to the numerical solution with the objective of getting improved results. The issue of high order reconstruction on unstructured grids has been discussed. The methodology of the Taylor series expansion is adopted. The calculation of the gradient at a reference point is carried out by the use of either the Green-Gauss integral formula or the least-square methods. Some recently developed limiter construction methods have been used and their performance has been demonstrated using the test example of the transonic flow over a RAE 2822 airfoil. It has been shown that similar pressure distributions are obtained by all limiters except for shock wave regions where the limiter is active. The convergence problem is illustrated by the mid-mod type limiter. It seems only the Venkatakrishnan limiter provides improved convergence. Other limiters do not appear to work as well as that shown in their original publications. Also the convergence history given by the least-square method appears better than that by the Green-Gauss method in the test

A multi-block infrastructure for three-dimensional time-dependent numerical relativity

We describe a generic infrastructure for time evolution simulations in numerical relativity using multiple grid patches. After a motivation of this approach, we discuss the relative advantages of global and patch-local tensor bases. We describe both our multi-patch infrastructure and our time evolution scheme, and comment on adaptive time integrators and parallelisation. We also describe various patch system topologies that provide spherical outer and/or multiple inner boundaries. We employ penalty inter-patch boundary conditions, and we demonstrate the stability and accuracy of our three-dimensional implementation. We solve both a scalar wave equation on a stationary rotating black hole background and the full Einstein equations. For the scalar wave equation, we compare the effects of global and patch-local tensor bases, different finite differencing operators, and the effect of artificial dissipation onto stability and accuracy. We show that multi-patch systems can directly compete with the so-called fixed mesh refinement approach; however, one can also combine both. For the Einstein equations, we show that using multiple grid patches with penalty boundary conditions leads to a robustly stable system. We also show long-term stable and accurate evolutions of a one-dimensional non-linear gauge wave. Finally, we evolve weak gravitational waves in three dimensions and extract accurate waveforms, taking advantage of the spherical shape of our grid lines.Comment: 18 pages. Some clarifications added, figure layout improve