Author: Publisher:
ISBN:
Category :
Languages : en
Pages :
Book Description
Multi-scale and Tensor Product Approximation in Electronic Structure Calculations
Author: Efficient Multi-scale Computation of Products of Orbitals in Electronic Structure Calculations
Author: Sambasiva Rao ChinnamsettyPublisher:
ISBN:
Category :
Languages : en
Pages :
Book Description
The computation of two-electron integrals in electronic structure calculations is a major bottleneck in Hartree-Fock, density functional theory and post-Hartree-Fock methods. For large systems, one has to compute a huge number of two-electron integrals for these methods which leads to very high computational costs. The adaptive computation of products of orbitals in wavelet bases provides an important step towards efficient algorithms for the treatment of two-electron integrals in tensor product formats. For this, we use the non-standard approach of Beylkin which avoids explicit coupling between different resolution levels. We tested the efficiency of the algorithm for the products of orbitals in Daubechies wavelet bases and computed the two-electron integrals. This paper contains the detailed procedure and corresponding error analysis.
Tensor Numerical Methods in Quantum Chemistry
Author: Venera KhoromskaiaPublisher: 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.
Analysis, Modeling and Simulation of Multiscale Problems
Author: Alexander MielkePublisher: Springer Science & Business Media
ISBN: 3540356576
Category : Mathematics
Languages : en
Pages : 704
Book Description
This book reports recent mathematical developments in the Programme "Analysis, Modeling and Simulation of Multiscale Problems", which started as a German research initiative in 2006. Multiscale problems occur in many fields of science, such as microstructures in materials, sharp-interface models, many-particle systems and motions on different spatial and temporal scales in quantum mechanics or in molecular dynamics. The book presents current mathematical foundations of modeling, and proposes efficient numerical treatment.
Tensor Product Multiscale Many Particle Spaces with Finite Order Weights for the Electronic Schrödinger Equation
Author: Jan HamaekersProgress in Physical Chemistry Volume 3
Author: Franz Michael DolgPublisher: Oldenbourg Verlag
ISBN: 3486711636
Category : Science
Languages : en
Pages : 431
Book Description
Progress in Physical Chemistry is a collection of recent »Review Articles« published in the »Zeitschrift für Physikalische Chemie«. The third volume of the series "Progress in Physical Chemistry" comprises 27 articles, most of them with review character, written by the members of the Priority Program (SPP) 1145 of the German Research Foundation (DFG).
Matrix Methods
Author: Vadim OlshevskyPublisher: 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
Tensor Product Multiscale Many Particle Spaces with Finite Order Weights for the Electronic Schroedinger Equation
Author: Jan HamaekersNumerical Analysis of Multiscale Computations
Author: Björn EngquistPublisher: Springer Science & Business Media
ISBN: 3642219438
Category : Computers
Languages : en
Pages : 432
Book Description
This book is a snapshot of current research in multiscale modeling, computations and applications. It covers fundamental mathematical theory, numerical algorithms as well as practical computational advice for analysing single and multiphysics models containing a variety of scales in time and space. Complex fluids, porous media flow and oscillatory dynamical systems are treated in some extra depth, as well as tools like analytical and numerical homogenization, and fast multipole method.
Multiscale and Multiresolution Methods
Author: Timothy J. BarthPublisher: Springer Science & Business Media
ISBN: 3642562051
Category : Mathematics
Languages : en
Pages : 396
Book Description
Many computionally challenging problems omnipresent in science and engineering exhibit multiscale phenomena so that the task of computing or even representing all scales of action is computationally very expensive unless the multiscale nature of these problems is exploited in a fundamental way. Some diverse examples of practical interest include the computation of fluid turbulence, structural analysis of composite materials, terabyte data mining, image processing, and a multitude of others. This book consists of both invited and contributed articles which address many facets of efficient multiscale representation and scientific computation from varied viewpoints such as hierarchical data representations, multilevel algorithms, algebraic homogeni- zation, and others. This book should be of particular interest to readers interested in recent and emerging trends in multiscale and multiresolution computation with application to a wide range of practical problems.