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Regularity And Approximability Of Electronic Wave Functions
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Book Synopsis Regularity and Approximability of Electronic Wave Functions by : Harry Yserentant
Download or read book Regularity and Approximability of Electronic Wave Functions written by Harry Yserentant and published by Springer. This book was released on 2010-05-19 with total page 194 pages. Available in PDF, EPUB and Kindle. Book excerpt: The electronic Schrodi ̈ nger equation describes the motion of N electrons under Coulomb interaction forces in a eld of clamped nuclei. Solutions of this equation depend on 3N variables, three spatial dimensions for each electron. Approxim- ing the solutions is thus inordinately challenging, and it is conventionally believed that a reduction to simpli ed models, such as those of the Hartree-Fock method or density functional theory, is the only tenable approach. This book seeks to c- vince the reader that this conventional wisdom need not be ironclad: the regularity of the solutions, which increases with the number of electrons, the decay behavior of their mixed derivatives, and the antisymmetry enforced by the Pauli principle contribute properties that allow these functions to be approximated with an order of complexity which comes arbitrarily close to that for a system of one or two electrons. The present notes arose from lectures that I gave in Berlin during the academic year 2008/09 to introduce beginning graduate students of mathematics into this subject. They are kept on an intermediate level that should be accessible to an audience of this kind as well as to physicists and theoretical chemists with a c- responding mathematical training.
Book Synopsis Domain Decomposition Methods in Science and Engineering XX by : Randolph Bank
Download or read book Domain Decomposition Methods in Science and Engineering XX written by Randolph Bank and published by Springer Science & Business Media. This book was released on 2013-07-03 with total page 702 pages. Available in PDF, EPUB and Kindle. Book excerpt: These are the proceedings of the 20th international conference on domain decomposition methods in science and engineering. Domain decomposition methods are iterative methods for solving the often very large linearor nonlinear systems of algebraic equations that arise when various problems in continuum mechanics are discretized using finite elements. They are designed for massively parallel computers and take the memory hierarchy of such systems in mind. This is essential for approaching peak floating point performance. There is an increasingly well developed theory whichis having a direct impact on the development and improvements of these algorithms.
Book Synopsis Hyperbolic Cross Approximation by : Dinh Dũng
Download or read book Hyperbolic Cross Approximation written by Dinh Dũng and published by Springer. This book was released on 2018-11-02 with total page 222 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides a systematic survey of classical and recent results on hyperbolic cross approximation. Motivated by numerous applications, the last two decades have seen great success in studying multivariate approximation. Multivariate problems have proven to be considerably more difficult than their univariate counterparts, and recent findings have established that multivariate mixed smoothness classes play a fundamental role in high-dimensional approximation. The book presents essential findings on and discussions of linear and nonlinear approximations of the mixed smoothness classes. Many of the important open problems explored here will provide both students and professionals with inspirations for further research.
Book Synopsis Multivariate Approximation by : V. Temlyakov
Download or read book Multivariate Approximation written by V. Temlyakov and published by Cambridge University Press. This book was released on 2018-07-19 with total page 552 pages. Available in PDF, EPUB and Kindle. Book excerpt: This self-contained, systematic treatment of multivariate approximation begins with classical linear approximation, and moves on to contemporary nonlinear approximation. It covers substantial new developments in the linear approximation theory of classes with mixed smoothness, and shows how it is directly related to deep problems in other areas of mathematics. For example, numerical integration of these classes is closely related to discrepancy theory and to nonlinear approximation with respect to special redundant dictionaries, and estimates of the entropy numbers of classes with mixed smoothness are closely related to (in some cases equivalent to) the Small Ball Problem from probability theory. The useful background material included in the book makes it accessible to graduate students. Researchers will find that the many open problems in the theory outlined in the book provide helpful directions and guidance for their own research in this exciting and active area.
Book Synopsis Tensor Numerical Methods in Scientific Computing by : Boris N. Khoromskij
Download or read book Tensor Numerical Methods in Scientific Computing written by Boris N. Khoromskij and published by Walter de Gruyter GmbH & Co KG. This book was released on 2018-06-11 with total page 382 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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
Book Synopsis Numerical Analysis meets Machine Learning by :
Download or read book Numerical Analysis meets Machine Learning written by and published by Elsevier. This book was released on 2024-06-13 with total page 590 pages. Available in PDF, EPUB and Kindle. Book excerpt: Numerical Analysis Meets Machine Learning series, highlights new advances in the field, with this new volume presenting interesting chapters. Each chapter is written by an international board of authors. - Provides the authority and expertise of leading contributors from an international board of authors - Presents the latest release in the Handbook of Numerical Analysis series - Updated release includes the latest information on the Numerical Analysis Meets Machine Learning
Book Synopsis Many-Electron Approaches in Physics, Chemistry and Mathematics by : Volker Bach
Download or read book Many-Electron Approaches in Physics, Chemistry and Mathematics written by Volker Bach and published by Springer. This book was released on 2014-07-01 with total page 410 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides a broad description of the development and (computational) application of many-electron approaches from a multidisciplinary perspective. In the context of studying many-electron systems Computer Science, Chemistry, Mathematics and Physics are all intimately interconnected. However, beyond a handful of communities working at the interface between these disciplines, there is still a marked separation of subjects. This book seeks to offer a common platform for possible exchanges between the various fields and to introduce the reader to perspectives for potential further developments across the disciplines. The rapid advances of modern technology will inevitably require substantial improvements in the approaches currently used, which will in turn make exchanges between disciplines indispensable. In essence this book is one of the very first attempts at an interdisciplinary approach to the many-electron problem.
Book Synopsis Tensor Numerical Methods in Quantum Chemistry by : Venera Khoromskaia
Download or read book Tensor Numerical Methods in Quantum Chemistry written by Venera Khoromskaia and published by Walter de Gruyter GmbH & Co KG. This book was released on 2018-06-11 with total page 343 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Topological Complexity of Smooth Random Functions by : Robert Adler
Download or read book Topological Complexity of Smooth Random Functions written by Robert Adler and published by Springer. This book was released on 2011-05-16 with total page 135 pages. Available in PDF, EPUB and Kindle. Book excerpt: These notes, based on lectures delivered in Saint Flour, provide an easy introduction to the authors’ 2007 Springer monograph “Random Fields and Geometry.” While not as exhaustive as the full monograph, they are also less exhausting, while still covering the basic material, typically at a more intuitive and less technical level. They also cover some more recent material relating to random algebraic topology and statistical applications. The notes include an introduction to the general theory of Gaussian random fields, treating classical topics such as continuity and boundedness. This is followed by a quick review of geometry, both integral and Riemannian, with an emphasis on tube formulae, to provide the reader with the material needed to understand and use the Gaussian kinematic formula, the main result of the notes. This is followed by chapters on topological inference and random algebraic topology, both of which provide applications of the main results.
Book Synopsis Eigenvalues, Embeddings and Generalised Trigonometric Functions by : Jan Lang
Download or read book Eigenvalues, Embeddings and Generalised Trigonometric Functions written by Jan Lang and published by Springer. This book was released on 2011-03-17 with total page 232 pages. Available in PDF, EPUB and Kindle. Book excerpt: The main theme of the book is the study, from the standpoint of s-numbers, of integral operators of Hardy type and related Sobolev embeddings. In the theory of s-numbers the idea is to attach to every bounded linear map between Banach spaces a monotone decreasing sequence of non-negative numbers with a view to the classification of operators according to the way in which these numbers approach a limit: approximation numbers provide an especially important example of such numbers. The asymptotic behavior of the s-numbers of Hardy operators acting between Lebesgue spaces is determined here in a wide variety of cases. The proof methods involve the geometry of Banach spaces and generalized trigonometric functions; there are connections with the theory of the p-Laplacian.
Book Synopsis Density Functional Theory by : Eric Cancès
Download or read book Density Functional Theory written by Eric Cancès and published by Springer Nature. This book was released on 2023-07-18 with total page 595 pages. Available in PDF, EPUB and Kindle. Book excerpt: Density functional theory (DFT) provides the most widely used models for simulating molecules and materials based on the fundamental laws of quantum mechanics. It plays a central role in a huge spectrum of applications in chemistry, physics, and materials science.Quantum mechanics describes a system of N interacting particles in the physical 3-dimensional space by a partial differential equation in 3N spatial variables. The standard numerical methods thus incur an exponential increase of computational effort with N, a phenomenon known as the curse of dimensionality; in practice these methods already fail beyond N=2. DFT overcomes this problem by 1) reformulating the N-body problem involving functions of 3N variables in terms of the density, a function of 3 variables, 2) approximating it by a pioneering hybrid approach which keeps important ab initio contributions and re-models the remainder in a data-driven way. This book intends to be an accessible, yet state-of-art text on DFT for graduate students and researchers in applied and computational mathematics, physics, chemistry, and materials science. It introduces and reviews the main models of DFT, covering their derivation and mathematical properties, numerical treatment, and applications.
Book Synopsis Formulation and Numerical Solution of Quantum Control Problems by : Alfio Borzi
Download or read book Formulation and Numerical Solution of Quantum Control Problems written by Alfio Borzi and published by SIAM. This book was released on 2017-07-06 with total page 396 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides an introduction to representative nonrelativistic quantum control problems and their theoretical analysis and solution via modern computational techniques. The quantum theory framework is based on the Schr?dinger picture, and the optimization theory, which focuses on functional spaces, is based on the Lagrange formalism. The computational techniques represent recent developments that have resulted from combining modern numerical techniques for quantum evolutionary equations with sophisticated optimization schemes. Both finite and infinite-dimensional models are discussed, including the three-level Lambda system arising in quantum optics, multispin systems in NMR, a charged particle in a well potential, Bose?Einstein condensates, multiparticle spin systems, and multiparticle models in the time-dependent density functional framework. This self-contained book covers the formulation, analysis, and numerical solution of quantum control problems and bridges scientific computing, optimal control and exact controllability, optimization with differential models, and the sciences and engineering that require quantum control methods. ??
Book Synopsis Mathematical Aspects of Deep Learning by : Philipp Grohs
Download or read book Mathematical Aspects of Deep Learning written by Philipp Grohs and published by Cambridge University Press. This book was released on 2022-12-31 with total page 493 pages. Available in PDF, EPUB and Kindle. Book excerpt: A mathematical introduction to deep learning, written by a group of leading experts in the field.
Book Synopsis Numerical Fourier Analysis by : Gerlind Plonka
Download or read book Numerical Fourier Analysis written by Gerlind Plonka and published by Springer. This book was released on 2019-02-05 with total page 624 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book offers a unified presentation of Fourier theory and corresponding algorithms emerging from new developments in function approximation using Fourier methods. It starts with a detailed discussion of classical Fourier theory to enable readers to grasp the construction and analysis of advanced fast Fourier algorithms introduced in the second part, such as nonequispaced and sparse FFTs in higher dimensions. Lastly, it contains a selection of numerical applications, including recent research results on nonlinear function approximation by exponential sums. The code of most of the presented algorithms is available in the authors’ public domain software packages. Students and researchers alike benefit from this unified presentation of Fourier theory and corresponding algorithms.
Download or read book Lévy Matters I written by Thomas Duquesne and published by Springer Science & Business Media. This book was released on 2010-09-05 with total page 216 pages. Available in PDF, EPUB and Kindle. Book excerpt: Focusing on the breadth of the topic, this volume explores Lévy processes and applications, and presents the state-of-the-art in this evolving area of study. These expository articles help to disseminate important theoretical and applied research to those studying the field.
Book Synopsis Blow-up Theories for Semilinear Parabolic Equations by : Bei Hu
Download or read book Blow-up Theories for Semilinear Parabolic Equations written by Bei Hu and published by Springer. This book was released on 2011-03-17 with total page 137 pages. Available in PDF, EPUB and Kindle. Book excerpt: There is an enormous amount of work in the literature about the blow-up behavior of evolution equations. It is our intention to introduce the theory by emphasizing the methods while seeking to avoid massive technical computations. To reach this goal, we use the simplest equation to illustrate the methods; these methods very often apply to more general equations.
Book Synopsis Tensor Spaces and Numerical Tensor Calculus by : Wolfgang Hackbusch
Download or read book Tensor Spaces and Numerical Tensor Calculus written by Wolfgang Hackbusch and published by Springer Science & Business Media. This book was released on 2012-02-23 with total page 525 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
