Author: Venera Khoromskaia Publisher: Walter de Gruyter GmbH & Co KG ISBN: 3110391376 Category : Mathematics Languages : en Pages : 343
Book Description
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.
Author: Boris N. Khoromskij Publisher: Walter de Gruyter GmbH & Co KG ISBN: 3110391392 Category : Mathematics Languages : en Pages : 475
Book Description
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
Author: Boris N. Khoromskij Publisher: Walter de Gruyter GmbH & Co KG ISBN: 311036591X Category : Mathematics Languages : en Pages : 382
Book Description
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
Author: Gerald Segal Publisher: Springer Science & Business Media ISBN: 1468425595 Category : Science Languages : en Pages : 319
Book Description
If one reflects upon the range of chemical problems accessible to the current quantum theoretical methods for calculations on the electronic structure of molecules, one is immediately struck by the rather narrow limits imposed by economic and numerical feasibility. Most of the systems with which experimental photochemists actually work are beyond the grasp of ab initio methods due to the presence of a few reasonably large aromatic ring systems. Potential energy surfaces for all but the smallest molecules are extremely expensive to produce, even over a restricted group of the possible degrees of freedom, and molecules containing the higher elements of the periodic table remain virtually untouched due to the large numbers of electrons involved. Almost the entire class of molecules of real biological interest is simply out of the question. In general, the theoretician is reduced to model systems of variable appositeness in most of these fields. The fundamental problem, from a basic computational point of view, is that large molecules require large numbers of basis functions, whether Slater type orbitals or Gaussian functions suitably contracted, to provide even a modestly accurate description of the molecular electronic environment. This leads to the necessity of dealing with very large matrices and numbers of integrals within the Hartree-Fock approximation and quickly becomes both numerically difficult and uneconomic.
Author: Ivan Zelinka Publisher: Springer ISBN: 3030149072 Category : Technology & Engineering Languages : en Pages : 998
Book Description
These proceedings address a broad range of topic areas, including telecommunication, power systems, digital signal processing, robotics, control systems, renewable energy, power electronics, soft computing and more. Today’s world is based on vitally important technologies that combine e.g. electronics, cybernetics, computer science, telecommunication, and physics. However, since the advent of these technologies, we have been confronted with numerous technological challenges such as finding optimal solutions to various problems regarding controlling technologies, signal processing, power source design, robotics, etc. Readers will find papers on these and other topics, which share fresh ideas and provide state-of-the-art overviews. They will also benefit practitioners, who can easily apply the issues discussed here to solve real-life problems in their own work. Accordingly, the proceedings offer a valuable resource for all scientists and engineers pursuing research and applications in the above-mentioned fields.
Author: Vadim Olshevsky Publisher: World Scientific ISBN: 9812836020 Category : Mathematics Languages : en Pages : 604
Book Description
Operators preserving primitivity for matrix pairs / L.B. Beasley, A.E. Guterman -- Decompositions of quaternions and their matrix equivalents / D. Janovská, G. Opfer -- Sensitivity analysis of Hamiltonian and reversible systems prone to dissipation-induced instabilities / O.N. Kirillov -- Block triangular miniversal deformations of matrices and matrix pencils / L. Klimenko, V.V. Sergeichuk -- Determining the Schein rank of boolean matrices / E.E. Marenich -- Lattices of matrix rows and matrix columns. Lattices of invariant column eigenvectors / V. Marenich -- Matrix algebras and their length / O.V. Markova -- On a new class of singular nonsymmetric matrices with nonnegative integer spectra / T. Nahtman, D. von Rosen -- Reduction of a set of matrices over a principal ideal domain to the Smith normal forms by means of the same one-sided transformation / V.M. Prokip -- Nonsymmetric algebraic Riccati equations associated with an M-matrix : recent advances and algorithms / D.A. Bini, B. Iannazzo, B. Meini, F. Poloni -- A generalized conjugate direction method for nonsymmetric large ill-conditioned linear systems / E.R. Boudinov, A.I. Manevich -- There exist normal Hankel ([symbol], [symbol])-circulants of any order [symbol] / V.N. Chugunov, Kh. D. Ikramov -- On the treatment of boundary artifacts in image restoration by reflection and/or anti-reflection / M. Donatelli, S. Serra-Capizzano -- Zeros of determinants of [symbol]-matrices / W. Gander -- How to find a good submatrix / S.A. Goreinov [und weiteren] -- Conjugate and semi-conjugate direction methods with preconditioning projectors / V.P. Il'in -- Some relationships between optimal preconditioner and superoptimal preconditioner / J.-B. Chen [und weiteren] -- Scaling, preconditioning, and superlinear convergence in GMRES-type iterations / I. Kaporin -- Toeplitz and Toeplitz-block-Toeplitz matrices and their correlation with syzygies of polynomials / H. Khalil, B. Mourrain, M. Schatzman -- Concepts of data-sparse tensor-product approximation in many-particle modelling / H.-J. Flad [und weiteren] -- Separation of variables in nonlinear fermi equation / Yu. I. Kuznetsov -- Faster multipoint polynomial evaluation via structured matrices / B. Murphy, R.E. Rosholt -- Testing pivoting policies in Gaussian elimination / B. Murphy [und weiteren] -- Newton's iteration for matrix inversion, advances and extensions / V.Y. Pan -- Truncated decompositions and filtering methods with reflective/antireflective boundary conditions : a comparison / C. Tablino Possio -- Discrete-time stability of a class of hermitian polynomial matrices with positive semidefinite coefficients / H.K. Wimmer -- Splitting algorithm for solving mixed variational inequalities with inversely strongly monotone operators / I. Badriev, O. Zadvornov -- Multilevel algorithm for graph partitioning / N.S. Bochkarev, O.V. Diyankov, V.Y. Pravilnikov -- 2D-extension of singular spectrum analysis : algorithm and elements of theory / N.E. Golyandina, K.D. Usevich -- Application of radon transform for fast solution of boundary value problems for elliptic PDE in domains with complicated geometry / A.I. Grebennikov -- Application of a multigrid method to solving diffusion-type equations / M.E. Ladonkina, O. Yu. Milukova, V.F. Tishkin -- Monotone matrices and finite volume schemes for diffusion problems preserving non-negativity of solution / I.V. Kapyrin -- Sparse approximation of FEM matrix for sheet current integro-differential equation / M. Khapaev, M. Yu. Kupriyanov -- The method of magnetic field computation in presence of an ideal conductive multiconnected surface by using the integro-differential equation of the first kind / T. Kochubey, V.I. Astakhov -- Spectral model order reduction preserving passivity for large multiport RCLM networks / Yu. M. Nechepurenko, A.S. Potyagalova, I.A. Karaseva -- New smoothers in multigrid methods for strongly nonsymmetric linear systems / G.V. Muratova, E.M. Andreeva -- Operator equations for eddy currents on singular carriers / J. Naumenko -- Matrix approach to modelling of polarized radiation transfer in heterogeneous systems / T.A. Sushkevich, S.A. Strelkov, S.V. Maksakova -- The Method of Regularization of Tikhonov Based on Augmented Systems / A.I. Zhdanov, T.G. Parchaikina
Author: Vadim Olshevsky Publisher: World Scientific ISBN: 9814469556 Category : Mathematics Languages : en Pages : 604
Book Description
Compared to other books devoted to matrices, this volume is unique in covering the whole of a triptych consisting of algebraic theory, algorithmic problems and numerical applications, all united by the essential use and urge for development of matrix methods. This was the spirit of the 2nd International Conference on Matrix Methods and Operator Equations from 23-27 July 2007 in Moscow that was organized by Dario Bini, Gene Golub, Alexander Guterman, Vadim Olshevsky, Stefano Serra-Capizzano, Gilbert Strang and Eugene Tyrtyshnikov.Matrix methods provide the key to many problems in pure and applied mathematics. However, linear algebra theory, numerical algorithms and matrices in FEM/BEM applications usually live as if in three separate worlds. In this volume, maybe for the first time ever, they are compiled together as one entity as it was at the Moscow meeting, where the algebraic part was impersonated by Hans Schneider, algorithms by Gene Golub, and applications by Guri Marchuk. All topics intervened in plenary sessions are specially categorized into three sections of this volume.The soul of the meeting was Gene Golub, who rendered a charming “Golub's dimension” to the three main axes of the conference topics. This volume is dedicated in gratitude to his memory.
Author: Publisher: Academic Press ISBN: 0128161752 Category : Science Languages : en Pages : 362
Book Description
State of the Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More, Volume 79 in the Advances in Quantum Chemistry series, presents surveys of current topics in this rapidly developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry and biology. Chapters in this new release include Computing accurate molecular properties in real space using multiresolution analysis, Self-consistent electron-nucleus cusp correction for molecular orbitals, Correlated methods for computational spectroscopy, Potential energy curves for the NaH molecule and its cation with the cock space coupled cluster method, and much more. - Presents surveys of current topics in this rapidly-developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry and biology - Features detailed reviews written by leading international researchers
Author: Wolfgang Hackbusch Publisher: Springer Science & Business Media ISBN: 3642280277 Category : Mathematics Languages : en Pages : 525
Book Description
Special numerical techniques are already needed to deal with nxn matrices for large n.Tensor data are of size nxnx...xn=n^d, where n^d exceeds the computer memory by far. They appear for problems of high spatial dimensions. Since standard methods fail, a particular tensor calculus is needed to treat such problems. The monograph describes the methods how tensors can be practically treated and how numerical operations can be performed. Applications are problems from quantum chemistry, approximation of multivariate functions, solution of pde, e.g., with stochastic coefficients, etc.
Author: Venera Khoromskaia
Author: Boris N. Khoromskij
Author: Boris N. Khoromskij
Author: Gerald Segal
Author: Ivan Zelinka
Author: Vadim Olshevsky
Author: Vadim Olshevsky
Author: 
Author: Wolfgang Hackbusch
Author: Edoardo Angelo Di Napoli