Tensor Numerical Methods in Quantum Chemistry PDF Download
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Author: Venera Khoromskaia
Publisher: Walter de Gruyter GmbH & Co KG
ISBN: 3110391376
Category : Mathematics
Languages : en
Pages : 343
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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: Venera Khoromskaia
Publisher: Walter de Gruyter GmbH & Co KG
ISBN: 3110391376
Category : Mathematics
Languages : en
Pages : 343
Get Book Here
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: Venera Khoromskaia
Publisher:
ISBN: 9783110365849
Category :
Languages : en
Pages : 240
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Book Description
Author: Boris N. Khoromskij
Publisher: Walter de Gruyter GmbH & Co KG
ISBN: 3110391392
Category : Mathematics
Languages : en
Pages : 475
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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: Simone Montangero
Publisher: Springer
ISBN: 3030014096
Category : Science
Languages : en
Pages : 172
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Book Description
This volume of lecture notes briefly introduces the basic concepts needed in any computational physics course: software and hardware, programming skills, linear algebra, and differential calculus. It then presents more advanced numerical methods to tackle the quantum many-body problem: it reviews the numerical renormalization group and then focuses on tensor network methods, from basic concepts to gauge invariant ones. Finally, in the last part, the author presents some applications of tensor network methods to equilibrium and out-of-equilibrium correlated quantum matter. The book can be used for a graduate computational physics course. After successfully completing such a course, a student should be able to write a tensor network program and can begin to explore the physics of many-body quantum systems. The book can also serve as a reference for researchers working or starting out in the field.
Author: Shi-Ju Ran
Publisher: Springer Nature
ISBN: 3030344894
Category : Science
Languages : en
Pages : 160
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Book Description
Tensor network is a fundamental mathematical tool with a huge range of applications in physics, such as condensed matter physics, statistic physics, high energy physics, and quantum information sciences. This open access book aims to explain the tensor network contraction approaches in a systematic way, from the basic definitions to the important applications. This book is also useful to those who apply tensor networks in areas beyond physics, such as machine learning and the big-data analysis. Tensor network originates from the numerical renormalization group approach proposed by K. G. Wilson in 1975. Through a rapid development in the last two decades, tensor network has become a powerful numerical tool that can efficiently simulate a wide range of scientific problems, with particular success in quantum many-body physics. Varieties of tensor network algorithms have been proposed for different problems. However, the connections among different algorithms are not well discussed or reviewed. To fill this gap, this book explains the fundamental concepts and basic ideas that connect and/or unify different strategies of the tensor network contraction algorithms. In addition, some of the recent progresses in dealing with tensor decomposition techniques and quantum simulations are also represented in this book to help the readers to better understand tensor network. This open access book is intended for graduated students, but can also be used as a professional book for researchers in the related fields. To understand most of the contents in the book, only basic knowledge of quantum mechanics and linear algebra is required. In order to fully understand some advanced parts, the reader will need to be familiar with notion of condensed matter physics and quantum information, that however are not necessary to understand the main parts of the book. This book is a good source for non-specialists on quantum physics to understand tensor network algorithms and the related mathematics.
Author: Heinz Schade
Publisher: Walter de Gruyter GmbH & Co KG
ISBN: 3110404265
Category : Mathematics
Languages : en
Pages : 344
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Book Description
Tensor calculus is a prerequisite for many tasks in physics and engineering. This book introduces the symbolic and the index notation side by side and offers easy access to techniques in the field by focusing on algorithms in index notation. It explains the required algebraic tools and contains numerous exercises with answers, making it suitable for self study for students and researchers in areas such as solid mechanics, fluid mechanics, and electrodynamics. Contents Algebraic Tools Tensor Analysis in Symbolic Notation and in Cartesian Coordinates Algebra of Second Order Tensors Tensor Analysis in Curvilinear Coordinates Representation of Tensor Functions Appendices: Solutions to the Problems; Cylindrical Coordinates and Spherical Coordinates
Author: Wolfgang Hackbusch
Publisher: Springer Nature
ISBN: 3030355543
Category : Mathematics
Languages : en
Pages : 622
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Book Description
Special numerical techniques are already needed to deal with n × n matrices for large n. Tensor data are of size n × n ×...× n=nd, where nd 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. This monograph describes the methods by which tensors can be practically treated and shows how numerical operations can be performed. Applications include problems from quantum chemistry, approximation of multivariate functions, solution of partial differential equations, for example with stochastic coefficients, and more. In addition to containing corrections of the unavoidable misprints, this revised second edition includes new parts ranging from single additional statements to new subchapters. The book is mainly addressed to numerical mathematicians and researchers working with high-dimensional data. It also touches problems related to Geometric Algebra.
Author: Boris N. Khoromskij
Publisher: Walter de Gruyter GmbH & Co KG
ISBN: 311036591X
Category : Mathematics
Languages : en
Pages : 382
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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: Peter Benner
Publisher: Walter de Gruyter GmbH & Co KG
ISBN: 3110499002
Category : Mathematics
Languages : en
Pages : 474
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Book Description
An increasing complexity of models used to predict real-world systems leads to the need for algorithms to replace complex models with far simpler ones, while preserving the accuracy of the predictions. This three-volume handbook covers methods as well as applications. This third volume focuses on applications in engineering, biomedical engineering, computational physics and computer science.
Author: Philipp Grohs
Publisher: Springer Nature
ISBN: 3030313514
Category : Mathematics
Languages : en
Pages : 703
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Book Description
This book covers different, current research directions in the context of variational methods for non-linear geometric data. Each chapter is authored by leading experts in the respective discipline and provides an introduction, an overview and a description of the current state of the art. Non-linear geometric data arises in various applications in science and engineering. Examples of nonlinear data spaces are diverse and include, for instance, nonlinear spaces of matrices, spaces of curves, shapes as well as manifolds of probability measures. Applications can be found in biology, medicine, product engineering, geography and computer vision for instance. Variational methods on the other hand have evolved to being amongst the most powerful tools for applied mathematics. They involve techniques from various branches of mathematics such as statistics, modeling, optimization, numerical mathematics and analysis. The vast majority of research on variational methods, however, is focused on data in linear spaces. Variational methods for non-linear data is currently an emerging research topic. As a result, and since such methods involve various branches of mathematics, there is a plethora of different, recent approaches dealing with different aspects of variational methods for nonlinear geometric data. Research results are rather scattered and appear in journals of different mathematical communities. The main purpose of the book is to account for that by providing, for the first time, a comprehensive collection of different research directions and existing approaches in this context. It is organized in a way that leading researchers from the different fields provide an introductory overview of recent research directions in their respective discipline. As such, the book is a unique reference work for both newcomers in the field of variational methods for non-linear geometric data, as well as for established experts that aim at to exploit new research directions or collaborations. Chapter 9 of this book is available open access under a CC BY 4.0 license at link.springer.com.
