Boris N. Khoromskij

Gabriel Wittum

During the last decade essential progress has been achieved in the analysis and implementation of multilevel/rnultigrid and domain decomposition methods to explore a variety of real world applications. An important trend in mod ern numerical simulations is the quick improvement of computer technology that leads to the well known paradigm (see, e. g. , [78,179]): high-performance computers make it indispensable to use numerical methods of almost linear complexity in the problem size N, to maintain an adequate scaling between the computing time and improved computer facilities as N increases. In the h-version of the finite element method (FEM), the multigrid iteration real izes an O(N) solver for elliptic differential equations in a domain n c IRd d with N = O(h- ) , where h is the mesh parameter. In the boundary ele ment method (BEM) , the traditional panel clustering, fast multi-pole and wavelet based methods as well as the modern hierarchical matrix techniques are known to provide the data-sparse approximations to the arising fully populated stiffness matrices with almost linear cost O(Nr log?Nr), where 1 d Nr = O(h - ) is the number of degrees of freedom associated with the boundary. The aim of this book is to introduce a wider audience to the use of a new class of efficient numerical methods of almost linear complexity for solving elliptic partial differential equations (PDEs) based on their reduction to the interface.

Numerical Solution of Elliptic Differential Equations by Reduction to the Interface

The most difficult computational problems nowadays are those of higher dimensions. This research monograph offers an introduction to tensor numerical methods designed for the solution of the multidimensional problems in scientific computing. These methods are based on the rank-structured approximation of multivariate functions and operators by using the appropriate tensor formats. The old and new rank-structured tensor formats are investigated. We discuss in detail the novel quantized tensor approximation method (QTT) which provides function-operator calculus in higher dimensions in logarithmic complexity rendering super-fast convolution, FFT and wavelet transforms. This book suggests the constructive recipes and computational schemes for a number of real life problems described by the multidimensional partial differential equations. We present the theory and algorithms for the sinc-based separable approximation of the analytic radial basis functions including Green’s and Helmholtz kernels. The efficient tensor-based techniques for computational problems in electronic structure calculations and for the grid-based evaluation of long-range interaction potentials in multi-particle systems are considered. We also discuss the QTT numerical approach in many-particle dynamics, tensor techniques for stochastic/parametric PDEs as well as for the solution and homogenization of the elliptic equations with highly-oscillating coefficients. Contents Theory on separable approximation of multivariate functions Multilinear algebra and nonlinear tensor approximation Superfast computations via quantized tensor approximation Tensor approach to multidimensional integrodifferential equations

Tensor Numerical Methods in Scientific Computing

Venera Khoromskaia

The conventional numerical methods when applied to multidimensional problems suffer from the so-called "curse of dimensionality", that cannot be eliminated by using parallel architectures and high performance computing. The novel tensor numerical methods are based on a "smart" rank-structured tensor representation of the multivariate functions and operators discretized on Cartesian grids thus reducing solution of the multidimensional integral-differential equations to 1D calculations. We explain basic tensor formats and algorithms and show how the orthogonal Tucker tensor decomposition originating from chemometrics made a revolution in numerical analysis, relying on rigorous results from approximation theory. Benefits of tensor approach are demonstrated in ab-initio electronic structure calculations. Computation of the 3D convolution integrals for functions with multiple singularities is replaced by a sequence of 1D operations, thus enabling accurate MATLAB calculations on a laptop using 3D uniform tensor grids of the size up to 1015. Fast tensor-based Hartree-Fock solver, incorporating the grid-based low-rank factorization of the two-electron integrals, serves as a prerequisite for economical calculation of the excitation energies of molecules. Tensor approach suggests efficient grid-based numerical treatment of the long-range electrostatic potentials on large 3D finite lattices with defects.The novel range-separated tensor format applies to interaction potentials of multi-particle systems of general type opening the new prospects for tensor methods in scientific computing. This research monograph presenting the modern tensor techniques applied to problems in quantum chemistry may be interesting for a wide audience of students and scientists working in computational chemistry, material science and scientific computing.

Boris N. Khoromskij

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