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Numerical Simulation in Molecular Dynamics
This book details the necessary numerical methods, the theoretical background and foundations and the techniques involved in creating computer particle models, including linked-cell method, SPME-method, tree codes, amd multipol technique. It illustrates modeling, discretization, algorithms and their parallel implementation with MPI on computer systems with distributed memory. The text offers step-by-step explanations of numerical simulation, providing illustrative code examples. With the description of the algorithms and the presentation of the results of various simulations from fields such as material science, nanotechnology, biochemistry and astrophysics, the reader of this book will learn how to write programs capable of running successful experiments for molecular dynamics.
Numerical Simulation in Fluid Dynamics
In this translation of the German edition, the authors provide insight into the numerical simulation of fluid flow. Using a simple numerical method as an expository example, the individual steps of scientific computing are presented: the derivation of the mathematical model; the discretization of the model equations; the development of algorithms; parallelization; and visualization of the computed data. In addition to the treatment of the basic equations for modeling laminar, transient flow of viscous, incompressible fluids - the Navier-Stokes equations - the authors look at the simulation of free surface flows; energy and chemical transport; and turbulence. Readers are enabled to write their own flow simulation program from scratch. The variety of applications is shown in several simulation results, including 92 black-and-white and 18 color illustrations. After reading this book, readers should be able to understand more enhanced algorithms of computational fluid dynamics and apply their new knowledge to other scientific fields.
Sparse Grids and Applications
In the recent decade, there has been a growing interest in the numerical treatment of high-dimensional problems. It is well known that classical numerical discretization schemes fail in more than three or four dimensions due to the curse of dimensionality. The technique of sparse grids helps overcome this problem to some extent under suitable regularity assumptions. This discretization approach is obtained from a multi-scale basis by a tensor product construction and subsequent truncation of the resulting multiresolution series expansion. This volume of LNCSE is a collection of the papers from the proceedings of the workshop on sparse grids and its applications held in Bonn in May 2011. The selected articles present recent advances in the mathematical understanding and analysis of sparse grid discretization. Aspects arising from applications are given particular attention.
Domain Decomposition Methods - Algorithms and Theory
This book offers a comprehensive presentation of some of the most successful and popular domain decomposition preconditioners for finite and spectral element approximations of partial differential equations. It places strong emphasis on both algorithmic and mathematical aspects. It covers in detail important methods such as FETI and balancing Neumann-Neumann methods and algorithms for spectral element methods.
Python Scripting for Computational Science
Scripting with Python makes you productive and increases the reliability of your scientific work. Here, the author teaches you how to develop tailored, flexible, and efficient working environments built from small programs (scripts) written in Python. The focus is on examples and applications of relevance to computational science: gluing existing applications and tools, e.g. for automating simulation, data analysis, and visualization; steering simulations and computational experiments; equipping programs with graphical user interfaces; making computational Web services; creating interactive interfaces with a Maple/Matlab-like syntax to numerical applications in C/C++ or Fortran; and building flexible object-oriented programming interfaces to existing C/C++ or Fortran libraries.
Building Bridges: Connections and Challenges in Modern Approaches to Numerical Partial Differential Equations
This volume contains contributed survey papers from the main speakers at the LMS/EPSRC Symposium “Building bridges: connections and challenges in modern approaches to numerical partial differential equations”. This meeting took place in July 8-16, 2014, and its main purpose was to gather specialists in emerging areas of numerical PDEs, and explore the connections between the different approaches. The type of contributions ranges from the theoretical foundations of these new techniques, to the applications of them, to new general frameworks and unified approaches that can cover one, or more than one, of these emerging techniques.
Sparse Grid Quadrature in High Dimensions with Applications in Finance and Insurance
This book deals with the numerical analysis and efficient numerical treatment of high-dimensional integrals using sparse grids and other dimension-wise integration techniques with applications to finance and insurance. The book focuses on providing insights into the interplay between coordinate transformations, effective dimensions and the convergence behaviour of sparse grid methods. The techniques, derivations and algorithms are illustrated by many examples, figures and code segments. Numerical experiments with applications from finance and insurance show that the approaches presented in this book can be faster and more accurate than (quasi-) Monte Carlo methods, even for integrands with hundreds of dimensions.
Scientific Computing with MATLAB and Octave
This textbook is an introduction to Scientific Computing, in which several numerical methods for the computer-based solution of certain classes of mathematical problems are illustrated. The authors show how to compute the zeros, the extrema, and the integrals of continuous functions, solve linear systems, approximate functions using polynomials and construct accurate approximations for the solution of ordinary and partial differential equations. To make the format concrete and appealing, the programming environments Matlab and Octave are adopted as faithful companions. The book contains the solutions to several problems posed in exercises and examples, often originating from important applic...
The Finite Element Method: Theory, Implementation, and Applications
This book gives an introduction to the finite element method as a general computational method for solving partial differential equations approximately. Our approach is mathematical in nature with a strong focus on the underlying mathematical principles, such as approximation properties of piecewise polynomial spaces, and variational formulations of partial differential equations, but with a minimum level of advanced mathematical machinery from functional analysis and partial differential equations. In principle, the material should be accessible to students with only knowledge of calculus of several variables, basic partial differential equations, and linear algebra, as the necessary concep...
Software for Exascale Computing - SPPEXA 2016-2019
This open access book summarizes the research done and results obtained in the second funding phase of the Priority Program 1648 "Software for Exascale Computing" (SPPEXA) of the German Research Foundation (DFG) presented at the SPPEXA Symposium in Dresden during October 21-23, 2019. In that respect, it both represents a continuation of Vol. 113 in Springer’s series Lecture Notes in Computational Science and Engineering, the corresponding report of SPPEXA’s first funding phase, and provides an overview of SPPEXA’s contributions towards exascale computing in today's sumpercomputer technology. The individual chapters address one or more of the research directions (1) computational algorithms, (2) system software, (3) application software, (4) data management and exploration, (5) programming, and (6) software tools. The book has an interdisciplinary appeal: scholars from computational sub-fields in computer science, mathematics, physics, or engineering will find it of particular interest.
