A fractional wavelet Galerkin method for the fractional diffusion problem

The aim of this paper is to solve some fractional differential problems hav- ing time fractional derivative by means of a wavelet Galerkin method that uses the fractional scaling functions introduced in a previpous paper as approximating functions. These refinable functions, which are a generalization of the fractional B-splines, have many interesting approximation properties. In particular, their fractional derivatives have a closed form that involves just the fractional difference operator. This allows us to construct accurate and efficient numerical methods to solve fractional differential problems. Some numerical tests on a fractional diffusion problem will be given

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

Tensor Numerical Methods in Quantum Chemistry: from Hartree-Fock Energy to Excited States

We resume the recent successes of the grid-based tensor numerical methods and discuss their prospects in real-space electronic structure calculations. These methods, based on the low-rank representation of the multidimensional functions and integral operators, led to entirely grid-based tensor-structured 3D Hartree-Fock eigenvalue solver. It benefits from tensor calculation of the core Hamiltonian and two-electron integrals (TEI) in $O(n\log n)$ complexity using the rank-structured approximation of basis functions, electron densities and convolution integral operators all represented on 3D $n\times n\times n$ Cartesian grids. The algorithm for calculating TEI tensor in a form of the Cholesky decomposition is based on multiple factorizations using algebraic 1D ``density fitting`` scheme. The basis functions are not restricted to separable Gaussians, since the analytical integration is substituted by high-precision tensor-structured numerical quadratures. The tensor approaches to post-Hartree-Fock calculations for the MP2 energy correction and for the Bethe-Salpeter excited states, based on using low-rank factorizations and the reduced basis method, were recently introduced. Another direction is related to the recent attempts to develop a tensor-based Hartree-Fock numerical scheme for finite lattice-structured systems, where one of the numerical challenges is the summation of electrostatic potentials of a large number of nuclei. The 3D grid-based tensor method for calculation of a potential sum on a $L\times L\times L$ lattice manifests the linear in $L$ computational work, $O(L)$, instead of the usual $O(L^3 \log L)$ scaling by the Ewald-type approaches

Reproducibility, accuracy and performance of the Feltor code and library on parallel computer architectures

Feltor is a modular and free scientific software package. It allows developing platform independent code that runs on a variety of parallel computer architectures ranging from laptop CPUs to multi-GPU distributed memory systems. Feltor consists of both a numerical library and a collection of application codes built on top of the library. Its main target are two- and three-dimensional drift- and gyro-fluid simulations with discontinuous Galerkin methods as the main numerical discretization technique. We observe that numerical simulations of a recently developed gyro-fluid model produce non-deterministic results in parallel computations. First, we show how we restore accuracy and bitwise reproducibility algorithmically and programmatically. In particular, we adopt an implementation of the exactly rounded dot product based on long accumulators, which avoids accuracy losses especially in parallel applications. However, reproducibility and accuracy alone fail to indicate correct simulation behaviour. In fact, in the physical model slightly different initial conditions lead to vastly different end states. This behaviour translates to its numerical representation. Pointwise convergence, even in principle, becomes impossible for long simulation times. In a second part, we explore important performance tuning considerations. We identify latency and memory bandwidth as the main performance indicators of our routines. Based on these, we propose a parallel performance model that predicts the execution time of algorithms implemented in Feltor and test our model on a selection of parallel hardware architectures. We are able to predict the execution time with a relative error of less than 25% for problem sizes between 0.1 and 1000 MB. Finally, we find that the product of latency and bandwidth gives a minimum array size per compute node to achieve a scaling efficiency above 50% (both strong and weak)

Poisson inverse problems

In this paper we focus on nonparametric estimators in inverse problems for Poisson processes involving the use of wavelet decompositions. Adopting an adaptive wavelet Galerkin discretization, we find that our method combines the well-known theoretical advantages of wavelet--vaguelette decompositions for inverse problems in terms of optimally adapting to the unknown smoothness of the solution, together with the remarkably simple closed-form expressions of Galerkin inversion methods. Adapting the results of Barron and Sheu [Ann. Statist. 19 (1991) 1347--1369] to the context of log-intensity functions approximated by wavelet series with the use of the Kullback--Leibler distance between two point processes, we also present an asymptotic analysis of convergence rates that justifies our approach. In order to shed some light on the theoretical results obtained and to examine the accuracy of our estimates in finite samples, we illustrate our method by the analysis of some simulated examples.Comment: Published at http://dx.doi.org/10.1214/009053606000000687 in the Annals of Statistics (http://www.imstat.org/aos/) by the Institute of Mathematical Statistics (http://www.imstat.org