High-order, Dispersionless "Fast-Hybrid" Wave Equation Solver. Part I: O(1)\mathcal{O}(1) Sampling Cost via Incident-Field Windowing and Recentering

This paper proposes a frequency/time hybrid integral-equation method for the time dependent wave equation in two and three-dimensional spatial domains. Relying on Fourier Transformation in time, the method utilizes a fixed (time-independent) number of frequency-domain integral-equation solutions to evaluate, with superalgebraically-small errors, time domain solutions for arbitrarily long times. The approach relies on two main elements, namely, 1) A smooth time-windowing methodology that enables accurate band-limited representations for arbitrarily-long time signals, and 2) A novel Fourier transform approach which, in a time-parallel manner and without causing spurious periodicity effects, delivers numerically dispersionless spectrally-accurate solutions. A similar hybrid technique can be obtained on the basis of Laplace transforms instead of Fourier transforms, but we do not consider the Laplace-based method in the present contribution. The algorithm can handle dispersive media, it can tackle complex physical structures, it enables parallelization in time in a straightforward manner, and it allows for time leaping---that is, solution sampling at any given time $T$ at $\mathcal{O}(1)$-bounded sampling cost, for arbitrarily large values of $T$, and without requirement of evaluation of the solution at intermediate times. The proposed frequency-time hybridization strategy, which generalizes to any linear partial differential equation in the time domain for which frequency-domain solutions can be obtained (including e.g. the time-domain Maxwell equations), and which is applicable in a wide range of scientific and engineering contexts, provides significant advantages over other available alternatives such as volumetric discretization, time-domain integral equations, and convolution-quadrature approaches.Comment: 33 pages, 8 figures, revised and extended manuscript (and now including direct comparisons to existing CQ and TDIE solver implementations) (Part I of II

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

High-performance Parallel Solver for Integral Equations of Electromagnetics Based on Galerkin Method

A new parallel solver for the volumetric integral equations (IE) of electrodynamics is presented. The solver is based on the Galerkin method which ensures the convergent numerical solution. The main features include: (i) the memory usage is 8 times lower, compared to analogous IE based algorithms, without additional restriction on the background media; (ii) accurate and stable method to compute matrix coefficients corresponding to the IE; (iii) high degree of parallelism. The solver's computational efficiency is shown on a problem of magnetotelluric sounding of the high conductivity contrast media. A good agreement with the results obtained with the second order finite element method is demonstrated. Due to effective approach to parallelization and distributed data storage the program exhibits perfect scalability on different hardware platforms.Comment: The main results of this paper were presented at IAMG 2015 conference Frieberg, Germany. 28 pages, 11 figure