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While its results normally complement the information obtained by chemical experiments, computer computations can in some cases predict unobserved chemical phenomena Electronic-Structure Computational Methods for Large Systems gives readers a simple description of modern electronic-structure techniques. It shows what techniques are pertinent for particular problems in biotechnology and nanotechnology and provides a balanced treatment of topics that teach strengths and weaknesses, appropriate and inappropriate methods. It’s a book that will enhance the your calculating confidence and improve your ability to predict new effects and solve new problems.
These days, computer-based simulation is considered the quintessential approach to exploring new ideas in the different disciplines of science, engineering and technology (SET). To perform simulations, a physical system needs to be modeled using mathematics; these models are often represented by linear time-invariant (LTI) continuous-time (CT) systems. Oftentimes these systems are subject to additional algebraic constraints, leading to first- or second-order differential-algebraic equations (DAEs), otherwise known as descriptor systems. Such large-scale systems generally lead to massive memory requirements and enormous computational complexity, thus restricting frequent simulations, which are required by many applications. To resolve these complexities, the higher-dimensional system may be approximated by a substantially lower-dimensional one through model order reduction (MOR) techniques. Computational Methods for Approximation of Large-Scale Dynamical Systems discusses computational techniques for the MOR of large-scale sparse LTI CT systems. Although the book puts emphasis on the MOR of descriptor systems, it begins by showing and comparing the various MOR techniques for standard systems. The book also discusses the low-rank alternating direction implicit (LR-ADI) iteration and the issues related to solving the Lyapunov equation of large-scale sparse LTI systems to compute the low-rank Gramian factors, which are important components for implementing the Gramian-based MOR. Although this book is primarly aimed at post-graduate students and researchers of the various SET disciplines, the basic contents of this book can be supplemental to the advanced bachelor's-level students as well. It can also serve as an invaluable reference to researchers working in academics and industries alike. Features: Provides an up-to-date, step-by-step guide for its readers. Each chapter develops theories and provides necessary algorithms, worked examples, numerical experiments and related exercises. With the combination of this book and its supplementary materials, the reader gains a sound understanding of the topic. The MATLAB® codes for some selected algorithms are provided in the book. The solutions to the exercise problems, experiment data sets and a digital copy of the software are provided on the book's website; The numerical experiments use real-world data sets obtained from industries and research institutes.
Computational methods in Power Systems require significant inputs from diverse disciplines, such as data base structures, numerical analysis etc. Strategic decisions in sparsity exploitation and algorithm design influence large-scale simulation and high-speed computations. Selection of programming paradigm shapes the design, its modularity and reusability. This has a far reaching effect on software maintenance. Computational Methods for Large Sparse Power Systems Analysis: An Object Oriented Approach provides a unified object oriented (OO) treatment for power system analysis. Sparsity exploitation techniques in OO paradigm are emphasized to facilitate large scale and fast computing. Specific applications like large-scale load flow, short circuit analysis, state estimation and optimal power flow are discussed within this framework. A chapter on modeling and computational issues in power system dynamics is also included. Motivational examples and illustrations are included throughout the book. A library of C++ classes provided along with this book has classes for transmission lines, transformers, substation etc. A CD-ROM with C++ programs is also included. It contains load flow, short circuit analysis and network topology processor applications. Power system data is provided and systems up to 150 buses can be studied. Other Special Features: This book is the first of its kind, covering power system applications designed with an OO perspective. Chapters on object orientation for modeling of power system computations, data structure, large sparse linear system solver, sparse QR decomposition in an OO framework are special features of this book.
Provides a basic understanding of both the underlying mathematics and the computational methods used to solve inverse problems.
Computational Methods and Production Engineering: Research and Development is an original book publishing refereed, high quality articles with a special emphasis on research and development in production engineering and production organization for modern industry. Innovation and the relationship between computational methods and production engineering are presented. Contents include: Finite Element method (FEM) modeling/simulation; Artificial neural networks (ANNs); Genetic algorithms; Evolutionary computation; Fuzzy logic; neuro-fuzzy systems; Particle swarm optimization (PSO); Tabu search and simulation annealing; and optimization techniques for complex systems. As computational methods currently have several applications, including modeling manufacturing processes, monitoring and control, parameters optimization and computer-aided process planning, this book is an ideal resource for practitioners. - Presents cutting-edge computational methods for production engineering - Explores the relationship between applied computational methods and production engineering - Presents new innovations in the field - Edited by a key researcher in the field
This book treats state-of-the-art computational methods for power flow studies and contingency analysis. In the first part the authors present the relevant computational methods and mathematical concepts. In the second part, power flow and contingency analysis are treated. Furthermore, traditional methods to solve such problems are compared to modern solvers, developed using the knowledge of the first part of the book. Finally, these solvers are analyzed both theoretically and experimentally, clearly showing the benefits of the modern approach.
This revised edition discusses numerical methods for computing eigenvalues and eigenvectors of large sparse matrices. It provides an in-depth view of the numerical methods that are applicable for solving matrix eigenvalue problems that arise in various engineering and scientific applications. Each chapter was updated by shortening or deleting outdated topics, adding topics of more recent interest, and adapting the Notes and References section. Significant changes have been made to Chapters 6 through 8, which describe algorithms and their implementations and now include topics such as the implicit restart techniques, the Jacobi-Davidson method, and automatic multilevel substructuring.
Data evaluation and data combination require the use of a wide range of probability theory concepts and tools, from deductive statistics mainly concerning frequencies and sample tallies to inductive inference for assimilating non-frequency data and a priori knowledge. Computational Methods for Data Evaluation and Assimilation presents interdiscipli
Due to the scale and complexity of data sets currently being collected in areas such as health, transportation, environmental science, engineering, information technology, business and finance, modern quantitative analysts are seeking improved and appropriate computational and statistical methods to explore, model and draw inferences from big data. This book aims to introduce suitable approaches for such endeavours, providing applications and case studies for the purpose of demonstration. Computational and Statistical Methods for Analysing Big Data with Applications starts with an overview of the era of big data. It then goes onto explain the computational and statistical methods which have been commonly applied in the big data revolution. For each of these methods, an example is provided as a guide to its application. Five case studies are presented next, focusing on computer vision with massive training data, spatial data analysis, advanced experimental design methods for big data, big data in clinical medicine, and analysing data collected from mobile devices, respectively. The book concludes with some final thoughts and suggested areas for future research in big data. - Advanced computational and statistical methodologies for analysing big data are developed - Experimental design methodologies are described and implemented to make the analysis of big data more computationally tractable - Case studies are discussed to demonstrate the implementation of the developed methods - Five high-impact areas of application are studied: computer vision, geosciences, commerce, healthcare and transportation - Computing code/programs are provided where appropriate
Process Modelling and simulation have proved to be extremely successful engineering tools for the design and optimisation of physical, chemical and biochemical processes. The use of simulation has expanded rapidly over the last two decades because of the availability of large high-speed computers and indeed has become even more widespread with the rise of the desk-top PC resources now available to nearly every engineer and student. In the chemical industry large, realistic non-linear problems are routinely solved with the aid of computer simulation. This has a number of benefits, including easy assessment of the economic desirability of a project, convenient investigation of the effects of changes to system variables, and finally the introduction of mathematical rigour into the design process and inherent assumptions that may not have been there before. Computational Methods for Process Simulation develops the methods needed for the simulation of real processes to be found in the process industries. It also stresses the engineering fundamentals used in developing process models. Steady state and dynamic systems are considered, for both spatially lumped and spatially distributed problems. It develops analytical and numerical computational techniques for algebraic, ordinary and partial differential equations, and makes use of computer software routines that are widely available. Dedicated software examples are available via the internet. - Written for a compulsory course element in the US - Includes examples using software used in academia and industry - Software available via the Internet